2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

C21H21N5O3 — CID 135894316

IUPAC2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESCOc1cccc(C[C@H](N)c2nc3c(OC)cc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1
InChIInChI=1S/C21H21N5O3/c1-28-15-5-3-4-12(6-15)7-17(22)20-25-19-16(21(27)26-20)8-13(9-18(19)29-2)14-10-23-24-11-14/h3-6,8-11,17H,7,22H2,1-2H3,(H,23,24)(H,25,26,27)/t17-/m0/s1
InChIKeyRBRNNBXONHMYSD-KRWDZBQOSA-N
MW391.43 g/mol
LogP2.57
Rot. Bonds6

About 2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one

2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (PubChem CID 135894316) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
PubChem CID135894316
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
SMILESCOc1cccc(C[C@H](N)c2nc3c(OC)cc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1
InChIInChI=1S/C21H21N5O3/c1-28-15-5-3-4-12(6-15)7-17(22)20-25-19-16(21(27)26-20)8-13(9-18(19)29-2)14-10-23-24-11-14/h3-6,8-11,17H,7,22H2,1-2H3,(H,23,24)(H,25,26,27)/t17-/m0/s1
InChIKeyRBRNNBXONHMYSD-KRWDZBQOSA-N
XLogP2.57
TPSA118.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R)-1-amino-2-(3-fluorophenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136962238
2-[(R)-amino-(3-fluorophenoxy)methyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894305
2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136962194
5-[1-amino-2-(3-methoxyphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43186861
8-fluoro-3-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
CID 155594072
(1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]ethanamine
CID 58164226
(1S)-1,2-bis(3-methoxyphenyl)ethanamine
CID 40618709
2-(3-methoxyphenyl)-1-pyrimidin-2-ylethanamine
CID 62600114
2-[7-[2-(dimethylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894308
(2R)-2-amino-N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 117077630
2-(3-methoxyphenyl)-1-pyridin-3-ylethanamine
CID 22299530
1,2-bis(3-methoxyphenyl)ethanamine;hydrochloride
CID 54599738

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one (CID 135894316) is 2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is COc1cccc(C[C@H](N)c2nc3c(OC)cc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
The InChIKey is RBRNNBXONHMYSD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-28-15-5-3-4-12(6-15)7-17(22)20-25-19-16(21(27)26-20)8-13(9-18(19)29-2)14-10-23-24-11-14/h3-6,8-11,17H,7,22H2,1-2H3,(H,23,24)(H,25,26,27)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one?
2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one has a molecular weight of 391.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-(3-methoxyphenyl)ethyl]-8-methoxy-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135894316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).