2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide

C22H23N7O4 — CID 44561582

IUPAC2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H23N7O4/c23-20(30)18-14-25-22(26-16-5-7-17(8-6-16)28-9-11-33-12-10-28)27-21(18)24-13-15-3-1-2-4-19(15)29(31)32/h1-8,14H,9-13H2,(H2,23,30)(H2,24,25,26,27)
InChIKeyJCDSUHIIORPINC-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.68
Rot. Bonds8

About 2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide

2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 44561582) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide
PubChem CID44561582
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H23N7O4/c23-20(30)18-14-25-22(26-16-5-7-17(8-6-16)28-9-11-33-12-10-28)27-21(18)24-13-15-3-1-2-4-19(15)29(31)32/h1-8,14H,9-13H2,(H2,23,30)(H2,24,25,26,27)
InChIKeyJCDSUHIIORPINC-UHFFFAOYSA-N
XLogP2.68
TPSA148.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
2-(4-morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide;hydrochloride
CID 44561164
2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 70648277
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-cyanoethylamino)pyrimidine-5-carboxamide
CID 66783466
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-oxobutylamino)pyrimidine-5-carboxamide
CID 143902035
4-(benzylamino)-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 46218740
methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate
CID 118626972
[5-chloro-6-[(2-nitrophenyl)methylamino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 133273334
4-(benzylamino)-2-[4-[(2S)-2-(methylcarbamoyl)piperidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014829
4-[(2,6-difluorophenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 154628210

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide (CID 44561582) is 2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is JCDSUHIIORPINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4/c23-20(30)18-14-25-22(26-16-5-7-17(8-6-16)28-9-11-33-12-10-28)27-21(18)24-13-15-3-1-2-4-19(15)29(31)32/h1-8,14H,9-13H2,(H2,23,30)(H2,24,25,26,27).
What are the key properties of 2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide?
2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 449.47 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44561582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).