N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine

C18H29N5O2S — CID 42098108

IUPACN-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine
SMILESCC(C)CCn1c(CN(C)Cc2ccncn2)cnc1S(=O)(=O)C(C)C
InChIInChI=1S/C18H29N5O2S/c1-14(2)7-9-23-17(10-20-18(23)26(24,25)15(3)4)12-22(5)11-16-6-8-19-13-21-16/h6,8,10,13-15H,7,9,11-12H2,1-5H3
InChIKeyWWJMNLNBGKOBJY-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.53
Rot. Bonds9

About N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine

N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine (PubChem CID 42098108) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine
PubChem CID42098108
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC NameN-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine
SMILESCC(C)CCn1c(CN(C)Cc2ccncn2)cnc1S(=O)(=O)C(C)C
InChIInChI=1S/C18H29N5O2S/c1-14(2)7-9-23-17(10-20-18(23)26(24,25)15(3)4)12-22(5)11-16-6-8-19-13-21-16/h6,8,10,13-15H,7,9,11-12H2,1-5H3
InChIKeyWWJMNLNBGKOBJY-UHFFFAOYSA-N
XLogP2.53
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine?
The IUPAC name of N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine (CID 42098108) is N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine.
What is the SMILES notation for N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine?
The canonical SMILES for N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine is CC(C)CCn1c(CN(C)Cc2ccncn2)cnc1S(=O)(=O)C(C)C.
What is the InChIKey of N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine?
The InChIKey is WWJMNLNBGKOBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-14(2)7-9-23-17(10-20-18(23)26(24,25)15(3)4)12-22(5)11-16-6-8-19-13-21-16/h6,8,10,13-15H,7,9,11-12H2,1-5H3.
What are the key properties of N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine?
N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine has a molecular weight of 379.53 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-pyrimidin-4-ylmethanamine is sourced from PubChem (CID 42098108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).