4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

C16H19N3S — CID 155379602

IUPAC4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC=C(S/C=C\C)C1=NCC(C2=NC=C2)=C2CC(C)CN12
InChIInChI=1S/C16H19N3S/c1-4-7-20-12(3)16-18-9-13(14-5-6-17-14)15-8-11(2)10-19(15)16/h4-7,11H,3,8-10H2,1-2H3/b7-4-
InChIKeyKBWUTGHTLIADFL-DAXSKMNVSA-N
MW285.42 g/mol
LogP3.74
Rot. Bonds4

About 4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155379602) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID155379602
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC=C(S/C=C\C)C1=NCC(C2=NC=C2)=C2CC(C)CN12
InChIInChI=1S/C16H19N3S/c1-4-7-20-12(3)16-18-9-13(14-5-6-17-14)15-8-11(2)10-19(15)16/h4-7,11H,3,8-10H2,1-2H3/b7-4-
InChIKeyKBWUTGHTLIADFL-DAXSKMNVSA-N
XLogP3.74
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of 4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155379602) is 4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for 4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for 4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is C=C(S/C=C\C)C1=NCC(C2=NC=C2)=C2CC(C)CN12.
What is the InChIKey of 4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is KBWUTGHTLIADFL-DAXSKMNVSA-N. The full InChI is InChI=1S/C16H19N3S/c1-4-7-20-12(3)16-18-9-13(14-5-6-17-14)15-8-11(2)10-19(15)16/h4-7,11H,3,8-10H2,1-2H3/b7-4-.
What are the key properties of 4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 285.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azet-2-yl)-6-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155379602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).