(E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine

C16H20N6 — CID 144863361

IUPAC(E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
SMILESC/N=C/C(=C\N)Nc1nccc(-c2ccc(CN)c(C)c2)n1
InChIInChI=1S/C16H20N6/c1-11-7-12(3-4-13(11)8-17)15-5-6-20-16(22-15)21-14(9-18)10-19-2/h3-7,9-10H,8,17-18H2,1-2H3,(H,20,21,22)/b14-9+,19-10+
InChIKeyAQKPOARZBPCOLI-UNEUZOJPSA-N
MW296.38 g/mol
LogP1.82
Rot. Bonds5

About (E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine

(E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine (PubChem CID 144863361) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is (E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
PubChem CID144863361
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name(E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
SMILESC/N=C/C(=C\N)Nc1nccc(-c2ccc(CN)c(C)c2)n1
InChIInChI=1S/C16H20N6/c1-11-7-12(3-4-13(11)8-17)15-5-6-20-16(22-15)21-14(9-18)10-19-2/h3-7,9-10H,8,17-18H2,1-2H3,(H,20,21,22)/b14-9+,19-10+
InChIKeyAQKPOARZBPCOLI-UNEUZOJPSA-N
XLogP1.82
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one
CID 167571376
tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 167534054
2-N-[4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine
CID 174104492
4-[4-(aminomethyl)-3-methylphenyl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 135294650
2-N-(4-methoxypyrimidin-2-yl)-3-methyliminoprop-1-ene-1,2-diamine
CID 167589522
[4-(2-butylpyrimidin-4-yl)-2-methylphenyl]methanamine
CID 123828026
(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167673042
3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
CID 167710846
[4-(3,4-dimethylphenyl)pyrimidin-2-yl]hydrazine
CID 95915885
3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
CID 167620814
N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 167685380
[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
CID 174914574

Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine?
The IUPAC name of (E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine (CID 144863361) is (E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine?
The canonical SMILES for (E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine is C/N=C/C(=C\N)Nc1nccc(-c2ccc(CN)c(C)c2)n1.
What is the InChIKey of (E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine?
The InChIKey is AQKPOARZBPCOLI-UNEUZOJPSA-N. The full InChI is InChI=1S/C16H20N6/c1-11-7-12(3-4-13(11)8-17)15-5-6-20-16(22-15)21-14(9-18)10-19-2/h3-7,9-10H,8,17-18H2,1-2H3,(H,20,21,22)/b14-9+,19-10+.
What are the key properties of (E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine?
(E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine has a molecular weight of 296.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]-3-methyliminoprop-1-ene-1,2-diamine is sourced from PubChem (CID 144863361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).