4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane

C19H29ClN4S — CID 144961800

IUPAC4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane
SMILESC=C(C)/C=C\C(=C/C)Sc1cnc(N2CCN(C)CC2)nc1Cl.CC
InChIInChI=1S/C17H23ClN4S.C2H6/c1-5-14(7-6-13(2)3)23-15-12-19-17(20-16(15)18)22-10-8-21(4)9-11-22;1-2/h5-7,12H,2,8-11H2,1,3-4H3;1-2H3/b7-6-,14-5-;
InChIKeyVGURAURDGYTXCH-SPIMYXQLSA-N
MW380.99 g/mol
LogP5.04
Rot. Bonds5

About 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane

4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane (PubChem CID 144961800) has the molecular formula C19H29ClN4S and a molecular weight of 380.99 g/mol. Its IUPAC name is 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane.

Molecular Properties

Compound Name4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane
PubChem CID144961800
Molecular FormulaC19H29ClN4S
Molecular Weight380.99 g/mol
Exact Mass380.18
IUPAC Name4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane
SMILESC=C(C)/C=C\C(=C/C)Sc1cnc(N2CCN(C)CC2)nc1Cl.CC
InChIInChI=1S/C17H23ClN4S.C2H6/c1-5-14(7-6-13(2)3)23-15-12-19-17(20-16(15)18)22-10-8-21(4)9-11-22;1-2/h5-7,12H,2,8-11H2,1,3-4H3;1-2H3/b7-6-,14-5-;
InChIKeyVGURAURDGYTXCH-SPIMYXQLSA-N
XLogP5.04
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.99
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane?
The IUPAC name of 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane (CID 144961800) is 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane.
What is the SMILES notation for 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane?
The canonical SMILES for 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane is C=C(C)/C=C\C(=C/C)Sc1cnc(N2CCN(C)CC2)nc1Cl.CC.
What is the InChIKey of 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane?
The InChIKey is VGURAURDGYTXCH-SPIMYXQLSA-N. The full InChI is InChI=1S/C17H23ClN4S.C2H6/c1-5-14(7-6-13(2)3)23-15-12-19-17(20-16(15)18)22-10-8-21(4)9-11-22;1-2/h5-7,12H,2,8-11H2,1,3-4H3;1-2H3/b7-6-,14-5-;.
What are the key properties of 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane?
4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane has a molecular weight of 380.99 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]sulfanyl-2-(4-methylpiperazin-1-yl)pyrimidine;ethane is sourced from PubChem (CID 144961800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).