7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C18H21N5O2 — CID 66959588

IUPAC7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(C(C)O)nc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C18H21N5O2/c1-10(2)21-17-16-15(20-9-23(4)18(16)25)7-14(22-17)12-5-6-13(11(3)24)19-8-12/h5-11,24H,1-4H3,(H,21,22)
InChIKeyBLMKVPAWKVJSDF-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.26
Rot. Bonds4

About 7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959588) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959588
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(C(C)O)nc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C18H21N5O2/c1-10(2)21-17-16-15(20-9-23(4)18(16)25)7-14(22-17)12-5-6-13(11(3)24)19-8-12/h5-11,24H,1-4H3,(H,21,22)
InChIKeyBLMKVPAWKVJSDF-UHFFFAOYSA-N
XLogP2.26
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66959588) is 7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(C(C)O)nc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BLMKVPAWKVJSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-10(2)21-17-16-15(20-9-23(4)18(16)25)7-14(22-17)12-5-6-13(11(3)24)19-8-12/h5-11,24H,1-4H3,(H,21,22).
What are the key properties of 7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 339.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).