4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one

C24H31N5O4 — CID 57396469

IUPAC4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one
SMILESCCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2ncc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C24H31N5O4/c1-3-11-33-12-10-29-20-13-17(16-4-9-21(32-2)25-14-16)15-26-22(20)23(28-24(29)31)27-18-5-7-19(30)8-6-18/h4,9,13-15,18-19,30H,3,5-8,10-12H2,1-2H3,(H,27,28,31)
InChIKeyYKZVLVJAMFIQMA-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.00
Rot. Bonds9

About 4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one

4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one (PubChem CID 57396469) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one
PubChem CID57396469
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one
SMILESCCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2ncc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C24H31N5O4/c1-3-11-33-12-10-29-20-13-17(16-4-9-21(32-2)25-14-16)15-26-22(20)23(28-24(29)31)27-18-5-7-19(30)8-6-18/h4,9,13-15,18-19,30H,3,5-8,10-12H2,1-2H3,(H,27,28,31)
InChIKeyYKZVLVJAMFIQMA-UHFFFAOYSA-N
XLogP3.00
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one (CID 57396469) is 4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one is CCCOCCn1c(=O)nc(NC2CCC(O)CC2)c2ncc(-c3ccc(OC)nc3)cc21.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one?
The InChIKey is YKZVLVJAMFIQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-3-11-33-12-10-29-20-13-17(16-4-9-21(32-2)25-14-16)15-26-22(20)23(28-24(29)31)27-18-5-7-19(30)8-6-18/h4,9,13-15,18-19,30H,3,5-8,10-12H2,1-2H3,(H,27,28,31).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one?
4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one has a molecular weight of 453.54 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 57396469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).