2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol

C19H19ClN4O2 — CID 137261987

IUPAC2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol
SMILESCc1cccc(O)c1-c1nc(N2CCCOCC2)c2ncc(Cl)cc2n1
InChIInChI=1S/C19H19ClN4O2/c1-12-4-2-5-15(25)16(12)18-22-14-10-13(20)11-21-17(14)19(23-18)24-6-3-8-26-9-7-24/h2,4-5,10-11,25H,3,6-9H2,1H3
InChIKeyCBGHMNYSCIGOEM-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.59
Rot. Bonds2

About 2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol

2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol (PubChem CID 137261987) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol.

Molecular Properties

Compound Name2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol
PubChem CID137261987
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol
SMILESCc1cccc(O)c1-c1nc(N2CCCOCC2)c2ncc(Cl)cc2n1
InChIInChI=1S/C19H19ClN4O2/c1-12-4-2-5-15(25)16(12)18-22-14-10-13(20)11-21-17(14)19(23-18)24-6-3-8-26-9-7-24/h2,4-5,10-11,25H,3,6-9H2,1H3
InChIKeyCBGHMNYSCIGOEM-UHFFFAOYSA-N
XLogP3.59
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol?
The IUPAC name of 2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol (CID 137261987) is 2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol.
What is the SMILES notation for 2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol?
The canonical SMILES for 2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol is Cc1cccc(O)c1-c1nc(N2CCCOCC2)c2ncc(Cl)cc2n1.
What is the InChIKey of 2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol?
The InChIKey is CBGHMNYSCIGOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-12-4-2-5-15(25)16(12)18-22-14-10-13(20)11-21-17(14)19(23-18)24-6-3-8-26-9-7-24/h2,4-5,10-11,25H,3,6-9H2,1H3.
What are the key properties of 2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol?
2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol has a molecular weight of 370.84 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4-(1,4-oxazepan-4-yl)pyrido[3,2-d]pyrimidin-2-yl]-3-methylphenol is sourced from PubChem (CID 137261987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).