1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea

C16H18N4O5 — CID 59035568

IUPAC1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea
SMILESO=C(NCc1ccccc1)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C16H18N4O5/c21-9-14-24-10-13(25-14)20-7-6-12(19-16(20)23)18-15(22)17-8-11-4-2-1-3-5-11/h1-7,13-14,21H,8-10H2,(H2,17,18,19,22,23)/t13-,14-/m0/s1
InChIKeyRMEQISKPNAGOOS-KBPBESRZSA-N
MW346.34 g/mol
LogP0.43
Rot. Bonds5

About 1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea

1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea (PubChem CID 59035568) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea
PubChem CID59035568
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea
SMILESO=C(NCc1ccccc1)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C16H18N4O5/c21-9-14-24-10-13(25-14)20-7-6-12(19-16(20)23)18-15(22)17-8-11-4-2-1-3-5-11/h1-7,13-14,21H,8-10H2,(H2,17,18,19,22,23)/t13-,14-/m0/s1
InChIKeyRMEQISKPNAGOOS-KBPBESRZSA-N
XLogP0.43
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
4-[(dimethylamino)methylamino]-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 10236293
tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
CID 59035831
4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035833
N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide
CID 59035700
1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one
CID 142664760
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one
CID 142664759
1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
CID 15375899
benzyl N-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10665195
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
N-[1-(5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-2-phenylacetamide
CID 162814098

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea (CID 59035568) is 1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea is O=C(NCc1ccccc1)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1.
What is the InChIKey of 1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea?
The InChIKey is RMEQISKPNAGOOS-KBPBESRZSA-N. The full InChI is InChI=1S/C16H18N4O5/c21-9-14-24-10-13(25-14)20-7-6-12(19-16(20)23)18-15(22)17-8-11-4-2-1-3-5-11/h1-7,13-14,21H,8-10H2,(H2,17,18,19,22,23)/t13-,14-/m0/s1.
What are the key properties of 1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea?
1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea has a molecular weight of 346.34 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea is sourced from PubChem (CID 59035568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).