2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid

C24H30N4O3 — CID 58909808

IUPAC2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
SMILESCc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(C(C)C(=O)O)CC3)cc1)=N2
InChIInChI=1S/C24H30N4O3/c1-13(23(29)30)15-5-7-16(8-6-15)17-9-11-18(12-10-17)20-24(3,4)31-22-19(28-20)21(25)26-14(2)27-22/h9-13,15-16H,5-8H2,1-4H3,(H,29,30)(H2,25,26,27)
InChIKeyRJHMVQUMLSQDJC-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.65
Rot. Bonds4

About 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid

2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid (PubChem CID 58909808) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
PubChem CID58909808
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid
SMILESCc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(C(C)C(=O)O)CC3)cc1)=N2
InChIInChI=1S/C24H30N4O3/c1-13(23(29)30)15-5-7-16(8-6-15)17-9-11-18(12-10-17)20-24(3,4)31-22-19(28-20)21(25)26-14(2)27-22/h9-13,15-16H,5-8H2,1-4H3,(H,29,30)(H2,25,26,27)
InChIKeyRJHMVQUMLSQDJC-UHFFFAOYSA-N
XLogP4.65
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-(4-(4-Amino-7,7-dimethyl-7H-pyrimido(4,5-b)(1,4)oxazin-6-yl)phenyl)cyclohexyl)acetic acid
CID 9865421
(4-(4-(4-Amino-7,7-dimethyl-7H-pyrimido(4,5-b)(1,4)oxazin-6-yl)phenyl)bicyclo(2.2.2)oct-1-yl)acetic Acid
CID 16202164
2-[3-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl}phenyl)adamantan-1-yl]acetic acid
CID 25016166
3-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl}phenyl)adamantane-1-carboxylic acid
CID 25016167
2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl}phenyl)bicyclo[2.2.2]octan-1-yl]propanoic acid
CID 25016168
4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl}phenyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 25016426
{5-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]bicyclo[3.2.2]non-1-yl}acetic Acid
CID 25016425
2-[4-[4-(4-Amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
CID 10024426
2-[4-[4-(4-Amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
CID 10340708
2-[4-[4-(4-Amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
CID 10363180
(5'-(4-amino-7,7-dimethyl-2-trifluoromethyl-7H-pyrimido(4,5-b)(1,4)oxazin-6-yl)-2',3'-dihydrospiro(cyclohexane-1,1'-inden)-4-yl)acetic acid
CID 10435589
2-[4-[4-(4-Amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetamide
CID 58909560

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid?
The IUPAC name of 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid (CID 58909808) is 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid?
The canonical SMILES for 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid is Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(C(C)C(=O)O)CC3)cc1)=N2.
What is the InChIKey of 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid?
The InChIKey is RJHMVQUMLSQDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-13(23(29)30)15-5-7-16(8-6-15)17-9-11-18(12-10-17)20-24(3,4)31-22-19(28-20)21(25)26-14(2)27-22/h9-13,15-16H,5-8H2,1-4H3,(H,29,30)(H2,25,26,27).
What are the key properties of 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid?
2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid has a molecular weight of 422.53 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-2,7,7-trimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 58909808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).