2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

C17H23N5O4S — CID 137155378

IUPAC2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NC2CCC2)nc(NC2CC(CO)C(O)C2O)c1-c1nccs1
InChIInChI=1S/C17H23N5O4S/c23-7-8-6-10(13(25)12(8)24)20-14-11(16-18-4-5-27-16)15(26)22-17(21-14)19-9-2-1-3-9/h4-5,8-10,12-13,23-25H,1-3,6-7H2,(H3,19,20,21,22,26)
InChIKeyNUMJYVAXNJCDKI-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.37
Rot. Bonds6

About 2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (PubChem CID 137155378) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
PubChem CID137155378
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NC2CCC2)nc(NC2CC(CO)C(O)C2O)c1-c1nccs1
InChIInChI=1S/C17H23N5O4S/c23-7-8-6-10(13(25)12(8)24)20-14-11(16-18-4-5-27-16)15(26)22-17(21-14)19-9-2-1-3-9/h4-5,8-10,12-13,23-25H,1-3,6-7H2,(H3,19,20,21,22,26)
InChIKeyNUMJYVAXNJCDKI-UHFFFAOYSA-N
XLogP0.37
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (CID 137155378) is 2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is O=c1[nH]c(NC2CCC2)nc(NC2CC(CO)C(O)C2O)c1-c1nccs1.
What is the InChIKey of 2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is NUMJYVAXNJCDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c23-7-8-6-10(13(25)12(8)24)20-14-11(16-18-4-5-27-16)15(26)22-17(21-14)19-9-2-1-3-9/h4-5,8-10,12-13,23-25H,1-3,6-7H2,(H3,19,20,21,22,26).
What are the key properties of 2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 393.47 g/mol, XLogP of 0.37, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137155378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).