4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine

C24H35N5 — CID 66904697

IUPAC4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine
SMILESCC(C)(C)c1ccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)cc1
InChIInChI=1S/C24H35N5/c1-24(2,3)20-10-8-19(9-11-20)16-28-17-21(18-28)26-23-25-13-12-22(27-23)29-14-6-4-5-7-15-29/h8-13,21H,4-7,14-18H2,1-3H3,(H,25,26,27)
InChIKeyVOASOWFJMBRCBW-UHFFFAOYSA-N
MW393.58 g/mol
LogP4.45
Rot. Bonds5

About 4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine (PubChem CID 66904697) has the molecular formula C24H35N5 and a molecular weight of 393.58 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine
PubChem CID66904697
Molecular FormulaC24H35N5
Molecular Weight393.58 g/mol
Exact Mass393.29
IUPAC Name4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine
SMILESCC(C)(C)c1ccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)cc1
InChIInChI=1S/C24H35N5/c1-24(2,3)20-10-8-19(9-11-20)16-28-17-21(18-28)26-23-25-13-12-22(27-23)29-14-6-4-5-7-15-29/h8-13,21H,4-7,14-18H2,1-3H3,(H,25,26,27)
InChIKeyVOASOWFJMBRCBW-UHFFFAOYSA-N
XLogP4.45
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine (CID 66904697) is 4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine is CC(C)(C)c1ccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine?
The InChIKey is VOASOWFJMBRCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5/c1-24(2,3)20-10-8-19(9-11-20)16-28-17-21(18-28)26-23-25-13-12-22(27-23)29-14-6-4-5-7-15-29/h8-13,21H,4-7,14-18H2,1-3H3,(H,25,26,27).
What are the key properties of 4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine has a molecular weight of 393.58 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).