2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine

C20H21N7 — CID 11537766

IUPAC2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
SMILESCc1cccc(/C=N/Nc2cc(N)nc(N/N=C/c3cccc(C)c3)n2)c1
InChIInChI=1S/C20H21N7/c1-14-5-3-7-16(9-14)12-22-26-19-11-18(21)24-20(25-19)27-23-13-17-8-4-6-15(2)10-17/h3-13H,1-2H3,(H4,21,24,25,26,27)/b22-12+,23-13+
InChIKeyAQOAMWDYUJBHNL-FWSOMWAYSA-N
MW359.44 g/mol
LogP3.57
Rot. Bonds6

About 2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine

2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine (PubChem CID 11537766) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
PubChem CID11537766
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
SMILESCc1cccc(/C=N/Nc2cc(N)nc(N/N=C/c3cccc(C)c3)n2)c1
InChIInChI=1S/C20H21N7/c1-14-5-3-7-16(9-14)12-22-26-19-11-18(21)24-20(25-19)27-23-13-17-8-4-6-15(2)10-17/h3-13H,1-2H3,(H4,21,24,25,26,27)/b22-12+,23-13+
InChIKeyAQOAMWDYUJBHNL-FWSOMWAYSA-N
XLogP3.57
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis[(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 66684301
2-[2-(methylamino)ethoxy]-4-N-[(3-methylphenyl)methylideneamino]pyrimidine-4,6-diamine
CID 66682212
N-[(3-methylphenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 4679735
5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789180
3-[6-(dimethylamino)-2-[2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]propan-1-ol
CID 66682618
6-N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-pyridin-2-ylthiophen-2-yl)imidazo[1,2-b]pyridazine-6,8-diamine
CID 88939875
3-[[[6-anilino-2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976250
2-(2-methoxy-2-methylpropoxy)-4-N,4-N-dimethyl-6-N-[(E)-(3-methylphenyl)methylideneamino]pyrimidine-4,6-diamine
CID 89358698
4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol
CID 155350711
N-[(3-methylphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841664
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976692
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine (CID 11537766) is 2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine is Cc1cccc(/C=N/Nc2cc(N)nc(N/N=C/c3cccc(C)c3)n2)c1.
What is the InChIKey of 2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine?
The InChIKey is AQOAMWDYUJBHNL-FWSOMWAYSA-N. The full InChI is InChI=1S/C20H21N7/c1-14-5-3-7-16(9-14)12-22-26-19-11-18(21)24-20(25-19)27-23-13-17-8-4-6-15(2)10-17/h3-13H,1-2H3,(H4,21,24,25,26,27)/b22-12+,23-13+.
What are the key properties of 2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine?
2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine has a molecular weight of 359.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(E)-(3-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 11537766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).