N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine

C17H20N4O2 — CID 133472768

IUPACN-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCCc1cc(N(Cc2cccc([N+](=O)[O-])c2)C2CC2)nc(C)n1
InChIInChI=1S/C17H20N4O2/c1-3-14-10-17(19-12(2)18-14)20(15-7-8-15)11-13-5-4-6-16(9-13)21(22)23/h4-6,9-10,15H,3,7-8,11H2,1-2H3
InChIKeyBTYHPMSZTUWDPW-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.42
Rot. Bonds6

About N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine

N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 133472768) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID133472768
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCCc1cc(N(Cc2cccc([N+](=O)[O-])c2)C2CC2)nc(C)n1
InChIInChI=1S/C17H20N4O2/c1-3-14-10-17(19-12(2)18-14)20(15-7-8-15)11-13-5-4-6-16(9-13)21(22)23/h4-6,9-10,15H,3,7-8,11H2,1-2H3
InChIKeyBTYHPMSZTUWDPW-UHFFFAOYSA-N
XLogP3.42
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650369
N-cyclopropyl-5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-3-carboxamide
CID 71914873
N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol
CID 62014876
2-amino-N-cyclopropyl-N-[(3-nitrophenyl)methyl]-2-phenylacetamide
CID 86784319
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine
CID 112842490
N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921376
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
2-[cyclopropyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 119202503
N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 62976814

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine (CID 133472768) is N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine is CCc1cc(N(Cc2cccc([N+](=O)[O-])c2)C2CC2)nc(C)n1.
What is the InChIKey of N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is BTYHPMSZTUWDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-14-10-17(19-12(2)18-14)20(15-7-8-15)11-13-5-4-6-16(9-13)21(22)23/h4-6,9-10,15H,3,7-8,11H2,1-2H3.
What are the key properties of N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine?
N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 312.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-ethyl-2-methyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 133472768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).