N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine

C20H22N6O2 — CID 118246000

IUPACN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(C)C2(CC2)CO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H22N6O2/c1-13-10-26(12-22-13)15-5-4-14(8-16(15)27-3)23-19-21-9-17-18(24-19)25(2)20(6-7-20)11-28-17/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,21,23,24)
InChIKeyHJOVHXDSQZWCLA-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.08
Rot. Bonds4

About N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine (PubChem CID 118246000) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine
PubChem CID118246000
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)N(C)C2(CC2)CO3)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H22N6O2/c1-13-10-26(12-22-13)15-5-4-14(8-16(15)27-3)23-19-21-9-17-18(24-19)25(2)20(6-7-20)11-28-17/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,21,23,24)
InChIKeyHJOVHXDSQZWCLA-UHFFFAOYSA-N
XLogP3.08
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine?
The IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine (CID 118246000) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine.
What is the SMILES notation for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine?
The canonical SMILES for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine is COc1cc(Nc2ncc3c(n2)N(C)C2(CC2)CO3)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine?
The InChIKey is HJOVHXDSQZWCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-10-26(12-22-13)15-5-4-14(8-16(15)27-3)23-19-21-9-17-18(24-19)25(2)20(6-7-20)11-28-17/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,21,23,24).
What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine?
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine has a molecular weight of 378.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,1'-cyclopropane]-2-amine is sourced from PubChem (CID 118246000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).