5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one

C20H23N5O4S — CID 135567024

IUPAC5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H23N5O4S/c26-8-9-7-12(16(28)15(9)27)22-17-14(18(29)25-20(24-17)21-10-5-6-10)19-23-11-3-1-2-4-13(11)30-19/h1-4,9-10,12,15-16,26-28H,5-8H2,(H3,21,22,24,25,29)/t9-,12-,15-,16+/m1/s1
InChIKeyFXWUDZUPMZEZQL-NRXFTUCASA-N
MW429.50 g/mol
LogP1.14
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one

5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one (PubChem CID 135567024) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
PubChem CID135567024
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H23N5O4S/c26-8-9-7-12(16(28)15(9)27)22-17-14(18(29)25-20(24-17)21-10-5-6-10)19-23-11-3-1-2-4-13(11)30-19/h1-4,9-10,12,15-16,26-28H,5-8H2,(H3,21,22,24,25,29)/t9-,12-,15-,16+/m1/s1
InChIKeyFXWUDZUPMZEZQL-NRXFTUCASA-N
XLogP1.14
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one (CID 135567024) is 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one is O=c1[nH]c(NC2CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
The InChIKey is FXWUDZUPMZEZQL-NRXFTUCASA-N. The full InChI is InChI=1S/C20H23N5O4S/c26-8-9-7-12(16(28)15(9)27)22-17-14(18(29)25-20(24-17)21-10-5-6-10)19-23-11-3-1-2-4-13(11)30-19/h1-4,9-10,12,15-16,26-28H,5-8H2,(H3,21,22,24,25,29)/t9-,12-,15-,16+/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one has a molecular weight of 429.50 g/mol, XLogP of 1.14, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135567024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).