2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine

C17H27N5 — CID 155371879

IUPAC2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine
SMILESC=C/C=C(\C=C/C)NC1=NC(NC)=CC(C/C=C\NC)N1C
InChIInChI=1S/C17H27N5/c1-6-9-14(10-7-2)20-17-21-16(19-4)13-15(22(17)5)11-8-12-18-3/h6-10,12-13,15,18-19H,1,11H2,2-5H3,(H,20,21)/b10-7-,12-8-,14-9+
InChIKeyNRKODIPBBWRKMQ-WRJXCUOWSA-N
MW301.44 g/mol
LogP2.08
Rot. Bonds7

About 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine

2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine (PubChem CID 155371879) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine
PubChem CID155371879
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine
SMILESC=C/C=C(\C=C/C)NC1=NC(NC)=CC(C/C=C\NC)N1C
InChIInChI=1S/C17H27N5/c1-6-9-14(10-7-2)20-17-21-16(19-4)13-15(22(17)5)11-8-12-18-3/h6-10,12-13,15,18-19H,1,11H2,2-5H3,(H,20,21)/b10-7-,12-8-,14-9+
InChIKeyNRKODIPBBWRKMQ-WRJXCUOWSA-N
XLogP2.08
TPSA51.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine?
The IUPAC name of 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine (CID 155371879) is 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine.
What is the SMILES notation for 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine?
The canonical SMILES for 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine is C=C/C=C(\C=C/C)NC1=NC(NC)=CC(C/C=C\NC)N1C.
What is the InChIKey of 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine?
The InChIKey is NRKODIPBBWRKMQ-WRJXCUOWSA-N. The full InChI is InChI=1S/C17H27N5/c1-6-9-14(10-7-2)20-17-21-16(19-4)13-15(22(17)5)11-8-12-18-3/h6-10,12-13,15,18-19H,1,11H2,2-5H3,(H,20,21)/b10-7-,12-8-,14-9+.
What are the key properties of 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine?
2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine has a molecular weight of 301.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-N,3-dimethyl-4-[(Z)-3-(methylamino)prop-2-enyl]-4H-pyrimidine-2,6-diamine is sourced from PubChem (CID 155371879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).