(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine

C25H30ClN7O2 — CID 88537316

IUPAC(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
SMILESCCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.Cc1cc(C2CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C14H15N3.C11H15ClN4O2/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12;1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h2-6,9,11H,7-8H2,1H3,(H,15,16,17);4-6,8,13H,3,7H2,1-2H3/b;11-8+
InChIKeyDUHJGSSKEPFBNU-IBMQDACXSA-N
MW496.02 g/mol
LogP5.26
Rot. Bonds9

About (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine

(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine (PubChem CID 88537316) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
PubChem CID88537316
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
SMILESCCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.Cc1cc(C2CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C14H15N3.C11H15ClN4O2/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12;1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h2-6,9,11H,7-8H2,1H3,(H,15,16,17);4-6,8,13H,3,7H2,1-2H3/b;11-8+
InChIKeyDUHJGSSKEPFBNU-IBMQDACXSA-N
XLogP5.26
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.02
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;methane
CID 157311449
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CID 87446492
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;N-phenylpyrimidin-2-amine
CID 67815515
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-2-N,2-N-dihydroxy-1-N-methylethene-1,1,2-triamine
CID 87170567
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine;(E)-non-2-enoic acid
CID 138505615
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 59896612
N'-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-nitroethenyl]-N,N-dimethylmethanimidamide
CID 54359798
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile;(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 174811875

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine?
The IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine (CID 88537316) is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine.
What is the SMILES notation for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine?
The canonical SMILES for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine is CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.Cc1cc(C2CC2)nc(Nc2ccccc2)n1.
What is the InChIKey of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine?
The InChIKey is DUHJGSSKEPFBNU-IBMQDACXSA-N. The full InChI is InChI=1S/C14H15N3.C11H15ClN4O2/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12;1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h2-6,9,11H,7-8H2,1H3,(H,15,16,17);4-6,8,13H,3,7H2,1-2H3/b;11-8+.
What are the key properties of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine?
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine has a molecular weight of 496.02 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 88537316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).