N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide

C20H26N6O4 — CID 93323873

IUPACN-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESCC[C@@H](C)NC(=O)c1cnc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)nc1OC
InChIInChI=1S/C20H26N6O4/c1-4-14(2)22-18(27)15-13-21-20(23-19(15)30-3)25-11-9-24(10-12-25)16-7-5-6-8-17(16)26(28)29/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,27)/t14-/m1/s1
InChIKeyCWGWXIQCGPUDGO-CQSZACIVSA-N
MW414.47 g/mol
LogP2.25
Rot. Bonds7

About N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide

N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 93323873) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID93323873
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC NameN-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESCC[C@@H](C)NC(=O)c1cnc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)nc1OC
InChIInChI=1S/C20H26N6O4/c1-4-14(2)22-18(27)15-13-21-20(23-19(15)30-3)25-11-9-24(10-12-25)16-7-5-6-8-17(16)26(28)29/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,27)/t14-/m1/s1
InChIKeyCWGWXIQCGPUDGO-CQSZACIVSA-N
XLogP2.25
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine
CID 133344618
2-[4-(2-cyanophenyl)piperazin-1-yl]-4-methoxy-N-prop-2-enylpyrimidine-5-carboxamide
CID 42847771
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-4-methoxypyrimidine-5-carboxamide
CID 42847745
N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-nitrobenzoyl)amino]benzamide
CID 42755713
4-methoxy-2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 42847731
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
N-butan-2-yl-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109297335
2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 60546149
N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 42671328
N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
CID 112580548
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55797624

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 93323873) is N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide is CC[C@@H](C)NC(=O)c1cnc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)nc1OC.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is CWGWXIQCGPUDGO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-4-14(2)22-18(27)15-13-21-20(23-19(15)30-3)25-11-9-24(10-12-25)16-7-5-6-8-17(16)26(28)29/h5-8,13-14H,4,9-12H2,1-3H3,(H,22,27)/t14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide?
N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 93323873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).