4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one

C10H16ClN3O5 — CID 90124703

IUPAC4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one
SMILESC[C@@H](O)[C@@H](CO)O[C@H](CO)n1ccc(NCl)nc1=O
InChIInChI=1S/C10H16ClN3O5/c1-6(17)7(4-15)19-9(5-16)14-3-2-8(13-11)12-10(14)18/h2-3,6-7,9,15-17H,4-5H2,1H3,(H,12,13,18)/t6-,7-,9-/m1/s1
InChIKeyUNMHKCOWTSTTQC-ZXFLCMHBSA-N
MW293.71 g/mol
LogP-0.94
Rot. Bonds7

About 4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one

4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one (PubChem CID 90124703) has the molecular formula C10H16ClN3O5 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one
PubChem CID90124703
Molecular FormulaC10H16ClN3O5
Molecular Weight293.71 g/mol
Exact Mass293.08
IUPAC Name4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one
SMILESC[C@@H](O)[C@@H](CO)O[C@H](CO)n1ccc(NCl)nc1=O
InChIInChI=1S/C10H16ClN3O5/c1-6(17)7(4-15)19-9(5-16)14-3-2-8(13-11)12-10(14)18/h2-3,6-7,9,15-17H,4-5H2,1H3,(H,12,13,18)/t6-,7-,9-/m1/s1
InChIKeyUNMHKCOWTSTTQC-ZXFLCMHBSA-N
XLogP-0.94
TPSA116.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one?
The IUPAC name of 4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one (CID 90124703) is 4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one.
What is the SMILES notation for 4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one?
The canonical SMILES for 4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one is C[C@@H](O)[C@@H](CO)O[C@H](CO)n1ccc(NCl)nc1=O.
What is the InChIKey of 4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one?
The InChIKey is UNMHKCOWTSTTQC-ZXFLCMHBSA-N. The full InChI is InChI=1S/C10H16ClN3O5/c1-6(17)7(4-15)19-9(5-16)14-3-2-8(13-11)12-10(14)18/h2-3,6-7,9,15-17H,4-5H2,1H3,(H,12,13,18)/t6-,7-,9-/m1/s1.
What are the key properties of 4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one?
4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one has a molecular weight of 293.71 g/mol, XLogP of -0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloroamino)-1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]pyrimidin-2-one is sourced from PubChem (CID 90124703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).