2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid

C21H24N4O3 — CID 46850597

IUPAC2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESNc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CC2
InChIInChI=1S/C21H24N4O3/c22-20-19-17(23-12-24-20)9-10-25(21(19)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-18(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)
InChIKeyDVHSQIPHRVBFFO-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.01
Rot. Bonds4

About 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 46850597) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
PubChem CID46850597
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESNc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CC2
InChIInChI=1S/C21H24N4O3/c22-20-19-17(23-12-24-20)9-10-25(21(19)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-18(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)
InChIKeyDVHSQIPHRVBFFO-UHFFFAOYSA-N
XLogP3.01
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid (CID 46850597) is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid is Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CC2.
What is the InChIKey of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The InChIKey is DVHSQIPHRVBFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c22-20-19-17(23-12-24-20)9-10-25(21(19)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-18(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24).
What are the key properties of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 380.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46850597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).