N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine

C14H17F3N6O3 — CID 171558819

IUPACN-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CN=[N+]=[N-]
InChIInChI=1S/C14H17F3N6O3/c1-13(2)25-10-7(6-24-8(5-20-23-18)11(10)26-13)21-9-3-4-19-12(22-9)14(15,16)17/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,19,21,22)/t7-,8+,10+,11-/m0/s1
InChIKeyGJKKCQMNMOKGRF-URPMGSGRSA-N
MW374.32 g/mol
LogP2.51
Rot. Bonds4

About N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 171558819) has the molecular formula C14H17F3N6O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID171558819
Molecular FormulaC14H17F3N6O3
Molecular Weight374.32 g/mol
Exact Mass374.13
IUPAC NameN-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CN=[N+]=[N-]
InChIInChI=1S/C14H17F3N6O3/c1-13(2)25-10-7(6-24-8(5-20-23-18)11(10)26-13)21-9-3-4-19-12(22-9)14(15,16)17/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,19,21,22)/t7-,8+,10+,11-/m0/s1
InChIKeyGJKKCQMNMOKGRF-URPMGSGRSA-N
XLogP2.51
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408642
(2R,3R,4R,5S)-2-ethynyl-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 178510444
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylpyrimidin-4-amine
CID 75494319
(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 171399942
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(1-pyrimidin-2-ylethylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556948
2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 171557786
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-(pyrimidin-2-yloxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558422
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyrimidin-2-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558486
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 171558704
N-[(3aS,4R,7S,7aR)-4-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 178008607
N-[(3aR,4R,7S,7aR)-4-(azidomethoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 178579795
N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 167944539

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 171558819) is N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1ccnc(C(F)(F)F)n1)CO[C@@H]2CN=[N+]=[N-].
What is the InChIKey of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is GJKKCQMNMOKGRF-URPMGSGRSA-N. The full InChI is InChI=1S/C14H17F3N6O3/c1-13(2)25-10-7(6-24-8(5-20-23-18)11(10)26-13)21-9-3-4-19-12(22-9)14(15,16)17/h3-4,7-8,10-11H,5-6H2,1-2H3,(H,19,21,22)/t7-,8+,10+,11-/m0/s1.
What are the key properties of N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 374.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7S,7aR)-4-(azidomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 171558819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).