4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

C24H33N3O — CID 137299171

IUPAC4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESCC(C)c1nc2c(c(-c3ccc(O)cc3)n1)CCN(CC1CCCCC1)CC2
InChIInChI=1S/C24H33N3O/c1-17(2)24-25-22-13-15-27(16-18-6-4-3-5-7-18)14-12-21(22)23(26-24)19-8-10-20(28)11-9-19/h8-11,17-18,28H,3-7,12-16H2,1-2H3
InChIKeyVRCHVLWGJQWJHX-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.95
Rot. Bonds4

About 4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (PubChem CID 137299171) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.

Molecular Properties

Compound Name4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
PubChem CID137299171
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESCC(C)c1nc2c(c(-c3ccc(O)cc3)n1)CCN(CC1CCCCC1)CC2
InChIInChI=1S/C24H33N3O/c1-17(2)24-25-22-13-15-27(16-18-6-4-3-5-7-18)14-12-21(22)23(26-24)19-8-10-20(28)11-9-19/h8-11,17-18,28H,3-7,12-16H2,1-2H3
InChIKeyVRCHVLWGJQWJHX-UHFFFAOYSA-N
XLogP4.95
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The IUPAC name of 4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (CID 137299171) is 4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.
What is the SMILES notation for 4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The canonical SMILES for 4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is CC(C)c1nc2c(c(-c3ccc(O)cc3)n1)CCN(CC1CCCCC1)CC2.
What is the InChIKey of 4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The InChIKey is VRCHVLWGJQWJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-17(2)24-25-22-13-15-27(16-18-6-4-3-5-7-18)14-12-21(22)23(26-24)19-8-10-20(28)11-9-19/h8-11,17-18,28H,3-7,12-16H2,1-2H3.
What are the key properties of 4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol has a molecular weight of 379.55 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is sourced from PubChem (CID 137299171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).