N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane

C26H37ClF2N4O — CID 155686692

IUPACN-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane
SMILESC=C(C)C1(C)COC1.CCCCc1nc(Cl)nc(NCc2cc(N)cc(C(C)(F)F)c2)c1CC
InChIInChI=1S/C19H25ClF2N4.C7H12O/c1-4-6-7-16-15(5-2)17(26-18(20)25-16)24-11-12-8-13(19(3,21)22)10-14(23)9-12;1-6(2)7(3)4-8-5-7/h8-10H,4-7,11,23H2,1-3H3,(H,24,25,26);1,4-5H2,2-3H3
InChIKeyLQUANNFULPUDAB-UHFFFAOYSA-N
MW495.06 g/mol
LogP6.94
Rot. Bonds9

About N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane

N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane (PubChem CID 155686692) has the molecular formula C26H37ClF2N4O and a molecular weight of 495.06 g/mol. Its IUPAC name is N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane.

Molecular Properties

Compound NameN-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane
PubChem CID155686692
Molecular FormulaC26H37ClF2N4O
Molecular Weight495.06 g/mol
Exact Mass494.26
IUPAC NameN-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane
SMILESC=C(C)C1(C)COC1.CCCCc1nc(Cl)nc(NCc2cc(N)cc(C(C)(F)F)c2)c1CC
InChIInChI=1S/C19H25ClF2N4.C7H12O/c1-4-6-7-16-15(5-2)17(26-18(20)25-16)24-11-12-8-13(19(3,21)22)10-14(23)9-12;1-6(2)7(3)4-8-5-7/h8-10H,4-7,11,23H2,1-3H3,(H,24,25,26);1,4-5H2,2-3H3
InChIKeyLQUANNFULPUDAB-UHFFFAOYSA-N
XLogP6.94
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.06
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N~2~-benzyl-6-methyl-N~4~-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 1929483
4-(3-(2-Methoxyethylamino)propyl)-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 52942200
2-[4-[2-(3-Fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 44532563
2-[4-(Hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 44532565
6-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 11522007
4-N-(3,5-ditert-butylphenyl)-6-methylpyrimidine-2,4-diamine
CID 137659420
6-methyl-2-(morpholin-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 721077
N-(3-butoxypropyl)-6-(3-methylphenyl)pyrimidin-4-amine
CID 155519882
6-(3-aminophenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117087109
6-tert-butyl-N2-octyl-N4-phenethyl-pyrimidine-2,4-diamine
CID 5276810
N4-benzyl-6-tert-butyl-N2-octyl-pyrimidine-2,4-diamine
CID 5276811
N',N'-dimethyl-N-[2-methyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 3347275

Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane?
The IUPAC name of N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane (CID 155686692) is N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane.
What is the SMILES notation for N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane?
The canonical SMILES for N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane is C=C(C)C1(C)COC1.CCCCc1nc(Cl)nc(NCc2cc(N)cc(C(C)(F)F)c2)c1CC.
What is the InChIKey of N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane?
The InChIKey is LQUANNFULPUDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF2N4.C7H12O/c1-4-6-7-16-15(5-2)17(26-18(20)25-16)24-11-12-8-13(19(3,21)22)10-14(23)9-12;1-6(2)7(3)4-8-5-7/h8-10H,4-7,11,23H2,1-3H3,(H,24,25,26);1,4-5H2,2-3H3.
What are the key properties of N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane?
N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane has a molecular weight of 495.06 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-amino-5-(1,1-difluoroethyl)phenyl]methyl]-6-butyl-2-chloro-5-ethylpyrimidin-4-amine;3-methyl-3-prop-1-en-2-yloxetane is sourced from PubChem (CID 155686692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).