5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine

C16H19N5O2 — CID 60501528

IUPAC5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCC2(c3ccccc3)CCCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O2/c17-14-13(21(22)23)10-18-15(20-14)19-11-16(8-4-5-9-16)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H3,17,18,19,20)
InChIKeyCDVKWHDXGPQIOX-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.89
Rot. Bonds5

About 5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine

5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine (PubChem CID 60501528) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine
PubChem CID60501528
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCC2(c3ccccc3)CCCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O2/c17-14-13(21(22)23)10-18-15(20-14)19-11-16(8-4-5-9-16)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H3,17,18,19,20)
InChIKeyCDVKWHDXGPQIOX-UHFFFAOYSA-N
XLogP2.89
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
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-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133308770
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 86806521
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
3-nitro-N-[(1-phenylcyclopentyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133434229
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 133286933
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine (CID 60501528) is 5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine is Nc1nc(NCC2(c3ccccc3)CCCC2)ncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is CDVKWHDXGPQIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c17-14-13(21(22)23)10-18-15(20-14)19-11-16(8-4-5-9-16)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H3,17,18,19,20).
What are the key properties of 5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine?
5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 313.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 60501528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).