N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide

C20H22N4O — CID 93059151

IUPACN-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide
SMILESCC[C@H](C)NC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1
InChIInChI=1S/C20H22N4O/c1-4-14(3)21-20(25)19-23-17-11-6-5-10-16(17)18(24-19)22-15-9-7-8-13(2)12-15/h5-12,14H,4H2,1-3H3,(H,21,25)(H,22,23,24)/t14-/m0/s1
InChIKeyHPQNJYJOUWPPQM-AWEZNQCLSA-N
MW334.42 g/mol
LogP4.21
Rot. Bonds5

About N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide

N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide (PubChem CID 93059151) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide
PubChem CID93059151
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC NameN-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide
SMILESCC[C@H](C)NC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1
InChIInChI=1S/C20H22N4O/c1-4-14(3)21-20(25)19-23-17-11-6-5-10-16(17)18(24-19)22-15-9-7-8-13(2)12-15/h5-12,14H,4H2,1-3H3,(H,21,25)(H,22,23,24)/t14-/m0/s1
InChIKeyHPQNJYJOUWPPQM-AWEZNQCLSA-N
XLogP4.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-anilino-N-[(2S)-butan-2-yl]quinazoline-2-carboxamide
CID 93059176
N-butan-2-yl-4-(4-fluoroanilino)quinazoline-2-carboxamide
CID 53020403
N-ethyl-4-(3-methylanilino)quinazoline-2-carboxamide
CID 20966077
4-(3-methylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]quinazoline-2-carboxamide
CID 20966085
N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide
CID 20966082
4-(3-methylanilino)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazoline-2-carboxamide
CID 53029202
[4-(3-methylanilino)quinazolin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 93059153
2-N-(3-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
CID 71690518
N-butan-2-yl-6-(3-methylanilino)pyridazine-3-carboxamide
CID 109111624
ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide
CID 53020411
4-anilino-N-(3-chloro-2-methylphenyl)quinazoline-2-carboxamide
CID 53020339

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide (CID 93059151) is N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide is CC[C@H](C)NC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide?
The InChIKey is HPQNJYJOUWPPQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O/c1-4-14(3)21-20(25)19-23-17-11-6-5-10-16(17)18(24-19)22-15-9-7-8-13(2)12-15/h5-12,14H,4H2,1-3H3,(H,21,25)(H,22,23,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide?
N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-(3-methylanilino)quinazoline-2-carboxamide is sourced from PubChem (CID 93059151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).