5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine

C20H30N6 — CID 142173858

IUPAC5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine
SMILES[H]/N=C/c1c(NCC(/C=C\C)=C/C=C(C)C)ncnc1N1CCN(C)CC1
InChIInChI=1S/C20H30N6/c1-5-6-17(8-7-16(2)3)14-22-19-18(13-21)20(24-15-23-19)26-11-9-25(4)10-12-26/h5-8,13,15,21H,9-12,14H2,1-4H3,(H,22,23,24)/b6-5-,17-8+,21-13+
InChIKeyVADFTQIOJRSVMH-AMESTCATSA-N
MW354.50 g/mol
LogP3.11
Rot. Bonds7

About 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine

5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine (PubChem CID 142173858) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine
PubChem CID142173858
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine
SMILES[H]/N=C/c1c(NCC(/C=C\C)=C/C=C(C)C)ncnc1N1CCN(C)CC1
InChIInChI=1S/C20H30N6/c1-5-6-17(8-7-16(2)3)14-22-19-18(13-21)20(24-15-23-19)26-11-9-25(4)10-12-26/h5-8,13,15,21H,9-12,14H2,1-4H3,(H,22,23,24)/b6-5-,17-8+,21-13+
InChIKeyVADFTQIOJRSVMH-AMESTCATSA-N
XLogP3.11
TPSA68.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-methanimidoyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]butanenitrile
CID 142173752
5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 142173812
[4-[(4-methylphenyl)methylamino]-6-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylideneazanium
CID 142173804
4-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138195
4-N-[2-(azepan-1-yl)ethyl]-5-methanimidoylpyrimidine-4,6-diamine
CID 89392806
N-[4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19138291
4-N-(3-methylbutyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138287
N-(2-fluoroethyl)-5-(methylaminomethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 142173840
N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668
[5-methyl-6-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]hydrazine
CID 80931874
1-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanone
CID 83889456
6-(4-methylpiperazin-1-yl)-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5-diamine
CID 19138308

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine?
The IUPAC name of 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine (CID 142173858) is 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine.
What is the SMILES notation for 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine?
The canonical SMILES for 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine is [H]/N=C/c1c(NCC(/C=C\C)=C/C=C(C)C)ncnc1N1CCN(C)CC1.
What is the InChIKey of 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine?
The InChIKey is VADFTQIOJRSVMH-AMESTCATSA-N. The full InChI is InChI=1S/C20H30N6/c1-5-6-17(8-7-16(2)3)14-22-19-18(13-21)20(24-15-23-19)26-11-9-25(4)10-12-26/h5-8,13,15,21H,9-12,14H2,1-4H3,(H,22,23,24)/b6-5-,17-8+,21-13+.
What are the key properties of 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine?
5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine has a molecular weight of 354.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(2E)-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]pyrimidin-4-amine is sourced from PubChem (CID 142173858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).