5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide

C14H17N3O — CID 142352154

IUPAC5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide
SMILESC/C=C\C=C/C(=C\C)NC(=O)c1ncc(C)cn1
InChIInChI=1S/C14H17N3O/c1-4-6-7-8-12(5-2)17-14(18)13-15-9-11(3)10-16-13/h4-10H,1-3H3,(H,17,18)/b6-4-,8-7-,12-5+
InChIKeyYVMIMCLSGLMNFQ-RBXHTPLDSA-N
MW243.31 g/mol
LogP2.55
Rot. Bonds4

About 5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide

5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide (PubChem CID 142352154) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide
PubChem CID142352154
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide
SMILESC/C=C\C=C/C(=C\C)NC(=O)c1ncc(C)cn1
InChIInChI=1S/C14H17N3O/c1-4-6-7-8-12(5-2)17-14(18)13-15-9-11(3)10-16-13/h4-10H,1-3H3,(H,17,18)/b6-4-,8-7-,12-5+
InChIKeyYVMIMCLSGLMNFQ-RBXHTPLDSA-N
XLogP2.55
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide?
The IUPAC name of 5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide (CID 142352154) is 5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide is C/C=C\C=C/C(=C\C)NC(=O)c1ncc(C)cn1.
What is the InChIKey of 5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide?
The InChIKey is YVMIMCLSGLMNFQ-RBXHTPLDSA-N. The full InChI is InChI=1S/C14H17N3O/c1-4-6-7-8-12(5-2)17-14(18)13-15-9-11(3)10-16-13/h4-10H,1-3H3,(H,17,18)/b6-4-,8-7-,12-5+.
What are the key properties of 5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide?
5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide has a molecular weight of 243.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 142352154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).