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

C17H24ClN5O4S — CID 136984117

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

2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride (PubChem CID 136984117) has the molecular formula C17H24ClN5O4S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride
• PubChem CID: 136984117
• Molecular Formula: C17H24ClN5O4S
• Molecular Weight: 429.93 g/mol
• Exact Mass: 429.12
• IUPAC Name: 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride
• SMILES: Cl.O=c1[nH]c(NC2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nccs1
• InChI: InChI=1S/C17H23N5O4S.ClH/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);1H/t8-,10-,12-,13+;/m1./s1
• InChIKey: IAFDXZWWANFIFL-PIFIEPFESA-N
• XLogP: 0.79
• TPSA: 143.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.93
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride?

The IUPAC name of 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride (CID 136984117) is 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride.

What is the SMILES notation for 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride?

The canonical SMILES for 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride is Cl.O=c1[nH]c(NC2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nccs1.

What is the InChIKey of 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride?

The InChIKey is IAFDXZWWANFIFL-PIFIEPFESA-N. The full InChI is InChI=1S/C17H23N5O4S.ClH/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);1H/t8-,10-,12-,13+;/m1./s1.

What are the key properties of 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride?

2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 429.93 g/mol, XLogP of 0.79, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 136984117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).