6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine

C22H27N7 — CID 146233673

IUPAC6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine
SMILESC=C/C=C\C(\C=N\Nc1cc(N/N=C/C(/C=C\C)=C/C=C\C)nc(N)n1)=C/C=C
InChIInChI=1S/C22H27N7/c1-5-9-13-18(11-7-3)16-24-28-20-15-21(27-22(23)26-20)29-25-17-19(12-8-4)14-10-6-2/h5-17H,1,3H2,2,4H3,(H4,23,26,27,28,29)/b10-6-,12-8-,13-9-,18-11+,19-14+,24-16+,25-17+
InChIKeyVMOVABRFDSEOSG-BIBXJYFRSA-N
MW389.51 g/mol
LogP4.79
Rot. Bonds11

About 6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine

6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine (PubChem CID 146233673) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is 6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine
PubChem CID146233673
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine
SMILESC=C/C=C\C(\C=N\Nc1cc(N/N=C/C(/C=C\C)=C/C=C\C)nc(N)n1)=C/C=C
InChIInChI=1S/C22H27N7/c1-5-9-13-18(11-7-3)16-24-28-20-15-21(27-22(23)26-20)29-25-17-19(12-8-4)14-10-6-2/h5-17H,1,3H2,2,4H3,(H4,23,26,27,28,29)/b10-6-,12-8-,13-9-,18-11+,19-14+,24-16+,25-17+
InChIKeyVMOVABRFDSEOSG-BIBXJYFRSA-N
XLogP4.79
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 54.79
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine (CID 146233673) is 6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine is C=C/C=C\C(\C=N\Nc1cc(N/N=C/C(/C=C\C)=C/C=C\C)nc(N)n1)=C/C=C.
What is the InChIKey of 6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine?
The InChIKey is VMOVABRFDSEOSG-BIBXJYFRSA-N. The full InChI is InChI=1S/C22H27N7/c1-5-9-13-18(11-7-3)16-24-28-20-15-21(27-22(23)26-20)29-25-17-19(12-8-4)14-10-6-2/h5-17H,1,3H2,2,4H3,(H4,23,26,27,28,29)/b10-6-,12-8-,13-9-,18-11+,19-14+,24-16+,25-17+.
What are the key properties of 6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine?
6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine has a molecular weight of 389.51 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(E)-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienylidene]amino]-4-N-[(E)-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienylidene]amino]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 146233673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).