N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine

C21H25FN6O2 — CID 22254834

IUPACN'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
SMILESCC1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCN)n3)[nH]2)OC1
InChIInChI=1S/C21H25FN6O2/c1-21(2)11-29-19(30-12-21)18-27-16(13-3-5-14(22)6-4-13)17(28-18)15-7-9-24-20(26-15)25-10-8-23/h3-7,9,19H,8,10-12,23H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyJUMZNGXYELUQJW-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.12
Rot. Bonds6

About N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine

N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 22254834) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID22254834
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC NameN'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
SMILESCC1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCN)n3)[nH]2)OC1
InChIInChI=1S/C21H25FN6O2/c1-21(2)11-29-19(30-12-21)18-27-16(13-3-5-14(22)6-4-13)17(28-18)15-7-9-24-20(26-15)25-10-8-23/h3-7,9,19H,8,10-12,23H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyJUMZNGXYELUQJW-UHFFFAOYSA-N
XLogP3.12
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine (CID 22254834) is N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine is CC1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCN)n3)[nH]2)OC1.
What is the InChIKey of N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is JUMZNGXYELUQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-21(2)11-29-19(30-12-21)18-27-16(13-3-5-14(22)6-4-13)17(28-18)15-7-9-24-20(26-15)25-10-8-23/h3-7,9,19H,8,10-12,23H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine?
N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 412.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 22254834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).