1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea

C17H19BrN4O5 — CID 71451874

IUPAC1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Br)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19BrN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14-/m0/s1
InChIKeyPCXPBOBOODGMHN-MJBXVCDLSA-N
MW439.27 g/mol
LogP1.08
Rot. Bonds4

About 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea

1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea (PubChem CID 71451874) has the molecular formula C17H19BrN4O5 and a molecular weight of 439.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
PubChem CID71451874
Molecular FormulaC17H19BrN4O5
Molecular Weight439.27 g/mol
Exact Mass438.05
IUPAC Name1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Br)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19BrN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14-/m0/s1
InChIKeyPCXPBOBOODGMHN-MJBXVCDLSA-N
XLogP1.08
TPSA125.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2r,3s,5s)-5-[5-Methyl-2,4-Bis(Oxidanylidene)pyrimidin-1-Yl]-3-Oxidanyl-Oxolan-2-Yl]methyl]-3-(4-Nitrophenyl)urea
CID 71462564
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-[4-(1-piperidyl)phenyl]urea
CID 71460860
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-(4-phenylphenyl)urea
CID 71460861
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-(4-phenylphenyl)urea
CID 71462565
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-(p-tolyl)thiourea
CID 23636104
1-(3-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]urea
CID 71450055
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-[4-(1-piperidyl)phenyl]urea
CID 71451871
1-(4-tert-butylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]urea
CID 71453688
1-(4-benzylphenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]urea
CID 71460864
1-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]urea
CID 71460868
1-(4-tert-butylphenyl)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]urea
CID 71450096
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 71453689

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea (CID 71451874) is 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea is Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Br)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The InChIKey is PCXPBOBOODGMHN-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H19BrN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea has a molecular weight of 439.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 71451874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).