2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine

C17H22N6O3 — CID 70648277

IUPAC2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H22N6O3/c1-12(2)19-16-15(23(24)25)11-18-17(21-16)20-13-3-5-14(6-4-13)22-7-9-26-10-8-22/h3-6,11-12H,7-10H2,1-2H3,(H2,18,19,20,21)
InChIKeyXCVGFGSCKUUNIZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.79
Rot. Bonds6

About 2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine

2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 70648277) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID70648277
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H22N6O3/c1-12(2)19-16-15(23(24)25)11-18-17(21-16)20-13-3-5-14(6-4-13)22-7-9-26-10-8-22/h3-6,11-12H,7-10H2,1-2H3,(H2,18,19,20,21)
InChIKeyXCVGFGSCKUUNIZ-UHFFFAOYSA-N
XLogP2.79
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561582
2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
CID 21080855
methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate
CID 118626972
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
6-ethynyl-7-methoxy-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 25018564
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
CID 89175679
CID 89175679
2-N,6-N-bis(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117079543
1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 70648277) is 2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine is CC(C)Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is XCVGFGSCKUUNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-12(2)19-16-15(23(24)25)11-18-17(21-16)20-13-3-5-14(6-4-13)22-7-9-26-10-8-22/h3-6,11-12H,7-10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine?
2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 358.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-morpholin-4-ylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 70648277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).