4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine

C18H24N6O2 — CID 172893174

IUPAC4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1ccnc(NC2CCCN(Cc3ccc([N+](=O)[O-])cc3)C2)n1
InChIInChI=1S/C18H24N6O2/c1-22(2)17-9-10-19-18(21-17)20-15-4-3-11-23(13-15)12-14-5-7-16(8-6-14)24(25)26/h5-10,15H,3-4,11-13H2,1-2H3,(H,19,20,21)
InChIKeyRQCBNPVDUIXGOJ-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.53
Rot. Bonds6

About 4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine

4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine (PubChem CID 172893174) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
PubChem CID172893174
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1ccnc(NC2CCCN(Cc3ccc([N+](=O)[O-])cc3)C2)n1
InChIInChI=1S/C18H24N6O2/c1-22(2)17-9-10-19-18(21-17)20-15-4-3-11-23(13-15)12-14-5-7-16(8-6-14)24(25)26/h5-10,15H,3-4,11-13H2,1-2H3,(H,19,20,21)
InChIKeyRQCBNPVDUIXGOJ-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

N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172893142
2-N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 171997332
2-N-[1-[(3,5-difluoro-4-pyridinyl)methyl]piperidin-3-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 171996730
4-N,4-N-dimethyl-2-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
CID 171995992
4-N,4-N-dimethyl-2-N-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 172881622
2-N,2-N-dimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172904111
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,6-N,6-N-trimethyl-4-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-4,6-diamine
CID 172893202
N-[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 171994115
4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 171994900
4-N,4-N-dimethyl-2-N-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 171998580

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine (CID 172893174) is 4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine is CN(C)c1ccnc(NC2CCCN(Cc3ccc([N+](=O)[O-])cc3)C2)n1.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is RQCBNPVDUIXGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-22(2)17-9-10-19-18(21-17)20-15-4-3-11-23(13-15)12-14-5-7-16(8-6-14)24(25)26/h5-10,15H,3-4,11-13H2,1-2H3,(H,19,20,21).
What are the key properties of 4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine?
4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-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 4-N,4-N-dimethyl-2-N-[1-[(4-nitrophenyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 172893174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).