2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine

C18H24N6O2 — CID 172904111

IUPAC2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1nccc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C18H24N6O2/c1-22(2)18-19-10-7-17(21-18)20-15-8-11-23(12-9-15)13-14-3-5-16(6-4-14)24(25)26/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,19,20,21)
InChIKeySVSFKOBZRBBDJT-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.53
Rot. Bonds6

About 2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine

2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine (PubChem CID 172904111) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
PubChem CID172904111
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1nccc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C18H24N6O2/c1-22(2)18-19-10-7-17(21-18)20-15-8-11-23(12-9-15)13-14-3-5-16(6-4-14)24(25)26/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,19,20,21)
InChIKeySVSFKOBZRBBDJT-UHFFFAOYSA-N
XLogP2.53
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-N,2-N,4-N-trimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172904147
2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172904212
4-N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172902237
2-N,2-N-dimethyl-4-N-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172900281
4-N-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 126878454
4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 172893174
4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901558
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
4-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 139013055
4-N-[1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901710
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172893142
4-N-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-4-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172905850

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine (CID 172904111) is 2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine is CN(C)c1nccc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of 2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine?
The InChIKey is SVSFKOBZRBBDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-22(2)18-19-10-7-17(21-18)20-15-8-11-23(12-9-15)13-14-3-5-16(6-4-14)24(25)26/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,19,20,21).
What are the key properties of 2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine?
2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine has a molecular weight of 356.43 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 172904111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).