2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid

C22H28N4O3 — CID 10340708

IUPAC2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCC1(C)Oc2ncnc(N)c2NC1c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C22H28N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14,19,26H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)
InChIKeyHFRMBAKVLJMJNB-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.13
Rot. Bonds4

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

2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 10340708) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
PubChem CID10340708
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCC1(C)Oc2ncnc(N)c2NC1c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C22H28N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14,19,26H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)
InChIKeyHFRMBAKVLJMJNB-UHFFFAOYSA-N
XLogP4.13
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 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) is 2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid is CC1(C)Oc2ncnc(N)c2NC1c1ccc(C2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
The InChIKey is HFRMBAKVLJMJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14,19,26H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25).
What are the key properties of 2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-7,7-dimethyl-5,6-dihydropyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 10340708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).