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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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).