(2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide

C27H29ClN6O6 — CID 130221310

IUPAC(2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide
SMILESCOCCn1c(=O)c2cc(NC(=O)N3CCO[C@@H](C(=O)Nc4ccc(C#N)c(Cl)c4)C3)ccc2n(C(C)C)c1=O
InChIInChI=1S/C27H29ClN6O6/c1-16(2)34-22-7-6-18(12-20(22)25(36)33(27(34)38)9-10-39-3)31-26(37)32-8-11-40-23(15-32)24(35)30-19-5-4-17(14-29)21(28)13-19/h4-7,12-13,16,23H,8-11,15H2,1-3H3,(H,30,35)(H,31,37)/t23-/m1/s1
InChIKeyTVKAKNPZLJHMRZ-HSZRJFAPSA-N
MW569.02 g/mol
LogP2.79
Rot. Bonds7

About (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide

(2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide (PubChem CID 130221310) has the molecular formula C27H29ClN6O6 and a molecular weight of 569.02 g/mol. Its IUPAC name is (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide.

Molecular Properties

Compound Name(2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide
PubChem CID130221310
Molecular FormulaC27H29ClN6O6
Molecular Weight569.02 g/mol
Exact Mass568.18
IUPAC Name(2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide
SMILESCOCCn1c(=O)c2cc(NC(=O)N3CCO[C@@H](C(=O)Nc4ccc(C#N)c(Cl)c4)C3)ccc2n(C(C)C)c1=O
InChIInChI=1S/C27H29ClN6O6/c1-16(2)34-22-7-6-18(12-20(22)25(36)33(27(34)38)9-10-39-3)31-26(37)32-8-11-40-23(15-32)24(35)30-19-5-4-17(14-29)21(28)13-19/h4-7,12-13,16,23H,8-11,15H2,1-3H3,(H,30,35)(H,31,37)/t23-/m1/s1
InChIKeyTVKAKNPZLJHMRZ-HSZRJFAPSA-N
XLogP2.79
TPSA147.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.02
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide
CID 130221529
3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
CID 130220956
N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide
CID 78324932
cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide
CID 130221572
1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide
CID 149220344
(2R)-N-(3-chloro-4-cyanophenyl)oxolane-2-carboxamide
CID 900578
(2R)-2-N-(5-chloro-6-cyano-1,2-dihydropyridin-3-yl)-4-N-[3-(cyclopropylmethyl)-7-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide
CID 130243253
N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
CID 47197271
N-(3-cyano-4-ethoxyphenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 118769323
2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide
CID 130221060
2-(4-cyano-3-fluorophenyl)-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-1-oxo-4-phenylmethoxy-6,7,9,9a-tetrahydro-4H-pyrazino[1,2-d][1,2,4]triazin-2-ium-8-carboxamide
CID 140808688
N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide
CID 140820409

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide?
The IUPAC name of (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide (CID 130221310) is (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide.
What is the SMILES notation for (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide?
The canonical SMILES for (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide is COCCn1c(=O)c2cc(NC(=O)N3CCO[C@@H](C(=O)Nc4ccc(C#N)c(Cl)c4)C3)ccc2n(C(C)C)c1=O.
What is the InChIKey of (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide?
The InChIKey is TVKAKNPZLJHMRZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29ClN6O6/c1-16(2)34-22-7-6-18(12-20(22)25(36)33(27(34)38)9-10-39-3)31-26(37)32-8-11-40-23(15-32)24(35)30-19-5-4-17(14-29)21(28)13-19/h4-7,12-13,16,23H,8-11,15H2,1-3H3,(H,30,35)(H,31,37)/t23-/m1/s1.
What are the key properties of (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide?
(2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide has a molecular weight of 569.02 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(2-methoxyethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide is sourced from PubChem (CID 130221310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).