4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

C17H24N4OS — CID 144966242

IUPAC4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
SMILESCC/C=C(\OC)C1=C2CC(NSC)CN2C(C2=NC=CC2)=NC1
InChIInChI=1S/C17H24N4OS/c1-4-6-16(22-2)13-10-19-17(14-7-5-8-18-14)21-11-12(20-23-3)9-15(13)21/h5-6,8,12,20H,4,7,9-11H2,1-3H3/b16-6-
InChIKeyZUMGTVBHACMHLO-SOFYXZRVSA-N
MW332.47 g/mol
LogP2.89
Rot. Bonds6

About 4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 144966242) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

Compound Name4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
PubChem CID144966242
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
SMILESCC/C=C(\OC)C1=C2CC(NSC)CN2C(C2=NC=CC2)=NC1
InChIInChI=1S/C17H24N4OS/c1-4-6-16(22-2)13-10-19-17(14-7-5-8-18-14)21-11-12(20-23-3)9-15(13)21/h5-6,8,12,20H,4,7,9-11H2,1-3H3/b16-6-
InChIKeyZUMGTVBHACMHLO-SOFYXZRVSA-N
XLogP2.89
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The IUPAC name of 4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (CID 144966242) is 4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.
What is the SMILES notation for 4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The canonical SMILES for 4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is CC/C=C(\OC)C1=C2CC(NSC)CN2C(C2=NC=CC2)=NC1.
What is the InChIKey of 4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
The InChIKey is ZUMGTVBHACMHLO-SOFYXZRVSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-4-6-16(22-2)13-10-19-17(14-7-5-8-18-14)21-11-12(20-23-3)9-15(13)21/h5-6,8,12,20H,4,7,9-11H2,1-3H3/b16-6-.
What are the key properties of 4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?
4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 332.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-methoxybut-1-enyl]-N-methylsulfanyl-1-(3H-pyrrol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 144966242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).