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

C22H30N6O5 — CID 71453689

IUPAC1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(N4CCN(C)CC4)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N6O5/c1-14-13-28(22(32)25-20(14)30)19-11-17(29)18(33-19)12-23-21(31)24-15-3-5-16(6-4-15)27-9-7-26(2)8-10-27/h3-6,13,17-19,29H,7-12H2,1-2H3,(H2,23,24,31)(H,25,30,32)/t17-,18+,19+/m0/s1
InChIKeyBVTQMZXJGRWFJU-IPMKNSEASA-N
MW458.52 g/mol
LogP0.07
Rot. Bonds5

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

1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 71453689) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID71453689
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Name1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(N4CCN(C)CC4)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N6O5/c1-14-13-28(22(32)25-20(14)30)19-11-17(29)18(33-19)12-23-21(31)24-15-3-5-16(6-4-15)27-9-7-26(2)8-10-27/h3-6,13,17-19,29H,7-12H2,1-2H3,(H2,23,24,31)(H,25,30,32)/t17-,18+,19+/m0/s1
InChIKeyBVTQMZXJGRWFJU-IPMKNSEASA-N
XLogP0.07
TPSA131.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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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
5-((4-Methyl-1,2,3,4-tetrahydroquinoxalyl)methyl)-2'-deoxyuridine 5'-phosphate
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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-(4-chlorophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]thiourea
CID 23636103
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-bromophenyl)-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]urea
CID 71451874
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 71453689) is 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(N4CCN(C)CC4)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is BVTQMZXJGRWFJU-IPMKNSEASA-N. The full InChI is InChI=1S/C22H30N6O5/c1-14-13-28(22(32)25-20(14)30)19-11-17(29)18(33-19)12-23-21(31)24-15-3-5-16(6-4-15)27-9-7-26(2)8-10-27/h3-6,13,17-19,29H,7-12H2,1-2H3,(H2,23,24,31)(H,25,30,32)/t17-,18+,19+/m0/s1.
What are the key properties of 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 458.52 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 71453689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).