N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

C18H21ClN6O2 — CID 96564094

IUPACN-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H21ClN6O2/c1-13(16(26)23-15-6-3-2-5-14(15)19)22-18(27)25-11-9-24(10-12-25)17-20-7-4-8-21-17/h2-8,13H,9-12H2,1H3,(H,22,27)(H,23,26)/t13-/m1/s1
InChIKeyHBTDMWJDQHBDEP-CYBMUJFWSA-N
MW388.86 g/mol
LogP1.99
Rot. Bonds4

About N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 96564094) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID96564094
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC NameN-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H21ClN6O2/c1-13(16(26)23-15-6-3-2-5-14(15)19)22-18(27)25-11-9-24(10-12-25)17-20-7-4-8-21-17/h2-8,13H,9-12H2,1H3,(H,22,27)(H,23,26)/t13-/m1/s1
InChIKeyHBTDMWJDQHBDEP-CYBMUJFWSA-N
XLogP1.99
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71691785
N-[1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53368538
N-[(2S)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71691849
N-[1-(2-chlorophenyl)propan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 110675424
N-[(2S)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71964489
N-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 171138978
N-[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395341
N-(2,3-dichlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168041
N-[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 97267692
N-(4-phenylbutan-2-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 47015071
N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 41287206
N-(2-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24587396

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 96564094) is N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is HBTDMWJDQHBDEP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21ClN6O2/c1-13(16(26)23-15-6-3-2-5-14(15)19)22-18(27)25-11-9-24(10-12-25)17-20-7-4-8-21-17/h2-8,13H,9-12H2,1H3,(H,22,27)(H,23,26)/t13-/m1/s1.
What are the key properties of N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 96564094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).