2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine

C20H25N5O2 — CID 172904637

IUPAC2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
SMILESCN(c1ccnc(C2CC2)n1)C1CCCN(Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C20H25N5O2/c1-23(19-10-11-21-20(22-19)15-8-9-15)17-6-4-12-24(14-17)13-16-5-2-3-7-18(16)25(26)27/h2-3,5,7,10-11,15,17H,4,6,8-9,12-14H2,1H3
InChIKeyXKIYLCYEEJFMEB-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.36
Rot. Bonds6

About 2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine

2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine (PubChem CID 172904637) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
PubChem CID172904637
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
SMILESCN(c1ccnc(C2CC2)n1)C1CCCN(Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C20H25N5O2/c1-23(19-10-11-21-20(22-19)15-8-9-15)17-6-4-12-24(14-17)13-16-5-2-3-7-18(16)25(26)27/h2-3,5,7,10-11,15,17H,4,6,8-9,12-14H2,1H3
InChIKeyXKIYLCYEEJFMEB-UHFFFAOYSA-N
XLogP3.36
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
CID 175651595
2-cyclopropyl-N-methyl-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 172904420
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107348352
2-cyclopropyl-N-[1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]-N-methylpyrimidin-4-amine
CID 172903091
2-N-[1-[(2-bromophenyl)methyl]piperidin-3-yl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine
CID 171998805
4-N-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172904984
2-cyclopropyl-N-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172904384
N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172892877
4-N-[1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 172903250
N,4-dimethyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]pyrimidin-2-amine
CID 171998410
N-[1-[(2-bromophenyl)methyl]piperidin-3-yl]-N,4-dimethylpyrimidin-2-amine
CID 171998484
2-cyclopropyl-N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-4-amine
CID 172902539

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine (CID 172904637) is 2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine is CN(c1ccnc(C2CC2)n1)C1CCCN(Cc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine?
The InChIKey is XKIYLCYEEJFMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-23(19-10-11-21-20(22-19)15-8-9-15)17-6-4-12-24(14-17)13-16-5-2-3-7-18(16)25(26)27/h2-3,5,7,10-11,15,17H,4,6,8-9,12-14H2,1H3.
What are the key properties of 2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine?
2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine has a molecular weight of 367.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-methyl-N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 172904637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).