2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C20H22N4OS — CID 135890732

IUPAC2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1nc(CN(C)Cc2cccc(-c3nc4c(c(=O)[nH]3)CCC4)c2)cs1
InChIInChI=1S/C20H22N4OS/c1-13-21-16(12-26-13)11-24(2)10-14-5-3-6-15(9-14)19-22-18-8-4-7-17(18)20(25)23-19/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3,(H,22,23,25)
InChIKeyDZCQYSCLGUFUSO-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.32
Rot. Bonds5

About 2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135890732) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135890732
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1nc(CN(C)Cc2cccc(-c3nc4c(c(=O)[nH]3)CCC4)c2)cs1
InChIInChI=1S/C20H22N4OS/c1-13-21-16(12-26-13)11-24(2)10-14-5-3-6-15(9-14)19-22-18-8-4-7-17(18)20(25)23-19/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3,(H,22,23,25)
InChIKeyDZCQYSCLGUFUSO-UHFFFAOYSA-N
XLogP3.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135890732) is 2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is Cc1nc(CN(C)Cc2cccc(-c3nc4c(c(=O)[nH]3)CCC4)c2)cs1.
What is the InChIKey of 2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is DZCQYSCLGUFUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13-21-16(12-26-13)11-24(2)10-14-5-3-6-15(9-14)19-22-18-8-4-7-17(18)20(25)23-19/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 366.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135890732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).