4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

C22H24N4O — CID 137299221

IUPAC4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESCCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccnc1)CC2
InChIInChI=1S/C22H24N4O/c1-2-21-24-20-10-13-26(15-16-4-3-11-23-14-16)12-9-19(20)22(25-21)17-5-7-18(27)8-6-17/h3-8,11,14,27H,2,9-10,12-13,15H2,1H3
InChIKeyPJYLFBIIDGEVPY-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.41
Rot. Bonds4

About 4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (PubChem CID 137299221) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
PubChem CID137299221
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESCCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccnc1)CC2
InChIInChI=1S/C22H24N4O/c1-2-21-24-20-10-13-26(15-16-4-3-11-23-14-16)12-9-19(20)22(25-21)17-5-7-18(27)8-6-17/h3-8,11,14,27H,2,9-10,12-13,15H2,1H3
InChIKeyPJYLFBIIDGEVPY-UHFFFAOYSA-N
XLogP3.41
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The IUPAC name of 4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (CID 137299221) is 4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.
What is the SMILES notation for 4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The canonical SMILES for 4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is CCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccnc1)CC2.
What is the InChIKey of 4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The InChIKey is PJYLFBIIDGEVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-2-21-24-20-10-13-26(15-16-4-3-11-23-14-16)12-9-19(20)22(25-21)17-5-7-18(27)8-6-17/h3-8,11,14,27H,2,9-10,12-13,15H2,1H3.
What are the key properties of 4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol has a molecular weight of 360.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is sourced from PubChem (CID 137299221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).