(5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine

C17H24ClN3 — CID 139564562

IUPAC(5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine
SMILESCCCC1=NC(=C(C)C)/C(=C(/Cl)CC)C(C)N1C1=NC=C1
InChIInChI=1S/C17H24ClN3/c1-6-8-15-20-17(11(3)4)16(13(18)7-2)12(5)21(15)14-9-10-19-14/h9-10,12H,6-8H2,1-5H3/b16-13+
InChIKeyGETJXYIGRCVXHR-DTQAZKPQSA-N
MW305.85 g/mol
LogP5.01
Rot. Bonds3

About (5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine

(5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine (PubChem CID 139564562) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is (5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine.

Molecular Properties

Compound Name(5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine
PubChem CID139564562
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name(5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine
SMILESCCCC1=NC(=C(C)C)/C(=C(/Cl)CC)C(C)N1C1=NC=C1
InChIInChI=1S/C17H24ClN3/c1-6-8-15-20-17(11(3)4)16(13(18)7-2)12(5)21(15)14-9-10-19-14/h9-10,12H,6-8H2,1-5H3/b16-13+
InChIKeyGETJXYIGRCVXHR-DTQAZKPQSA-N
XLogP5.01
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.85
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine?
The IUPAC name of (5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine (CID 139564562) is (5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine.
What is the SMILES notation for (5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine?
The canonical SMILES for (5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine is CCCC1=NC(=C(C)C)/C(=C(/Cl)CC)C(C)N1C1=NC=C1.
What is the InChIKey of (5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine?
The InChIKey is GETJXYIGRCVXHR-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-6-8-15-20-17(11(3)4)16(13(18)7-2)12(5)21(15)14-9-10-19-14/h9-10,12H,6-8H2,1-5H3/b16-13+.
What are the key properties of (5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine?
(5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine has a molecular weight of 305.85 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine is sourced from PubChem (CID 139564562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).