4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

C18H22N4S — CID 46889406

IUPAC4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(N)CC(C)C)cc12
InChIInChI=1S/C18H22N4S/c1-10(2)8-14(19)12-4-5-16-13(9-12)11(3)17(23-16)15-6-7-21-18(20)22-15/h4-7,9-10,14H,8,19H2,1-3H3,(H2,20,21,22)
InChIKeyNBFZFFNTBDLMKY-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.29
Rot. Bonds4

About 4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine

4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 46889406) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID46889406
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(C(N)CC(C)C)cc12
InChIInChI=1S/C18H22N4S/c1-10(2)8-14(19)12-4-5-16-13(9-12)11(3)17(23-16)15-6-7-21-18(20)22-15/h4-7,9-10,14H,8,19H2,1-3H3,(H2,20,21,22)
InChIKeyNBFZFFNTBDLMKY-UHFFFAOYSA-N
XLogP4.29
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 46889406) is 4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is Cc1c(-c2ccnc(N)n2)sc2ccc(C(N)CC(C)C)cc12.
What is the InChIKey of 4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is NBFZFFNTBDLMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-10(2)8-14(19)12-4-5-16-13(9-12)11(3)17(23-16)15-6-7-21-18(20)22-15/h4-7,9-10,14H,8,19H2,1-3H3,(H2,20,21,22).
What are the key properties of 4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 326.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-amino-3-methylbutyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 46889406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).