1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea

C17H20ClN5O4 — CID 166834509

IUPAC1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea
SMILESCOc1cc(C=O)c(NC(=O)Nc2nc(C)cc(NCCCO)n2)cc1Cl
InChIInChI=1S/C17H20ClN5O4/c1-10-6-15(19-4-3-5-24)22-16(20-10)23-17(26)21-13-8-12(18)14(27-2)7-11(13)9-25/h6-9,24H,3-5H2,1-2H3,(H3,19,20,21,22,23,26)
InChIKeyXWNKFHWSZLOZBX-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.70
Rot. Bonds8

About 1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea

1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea (PubChem CID 166834509) has the molecular formula C17H20ClN5O4 and a molecular weight of 393.83 g/mol. Its IUPAC name is 1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea
PubChem CID166834509
Molecular FormulaC17H20ClN5O4
Molecular Weight393.83 g/mol
Exact Mass393.12
IUPAC Name1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea
SMILESCOc1cc(C=O)c(NC(=O)Nc2nc(C)cc(NCCCO)n2)cc1Cl
InChIInChI=1S/C17H20ClN5O4/c1-10-6-15(19-4-3-5-24)22-16(20-10)23-17(26)21-13-8-12(18)14(27-2)7-11(13)9-25/h6-9,24H,3-5H2,1-2H3,(H3,19,20,21,22,23,26)
InChIKeyXWNKFHWSZLOZBX-UHFFFAOYSA-N
XLogP2.70
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-formyl-4-methoxyphenyl)acetamide
CID 84791687
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
N-(4-chlorophenyl)-2-[[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]amino]acetamide
CID 166834503
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
2-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911493
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3-methylphenyl)urea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methylphenyl)urea
CID 158693336
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(4-methoxy-2-methylphenyl)urea
CID 122325306
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-methoxyethylamino)-6-methylpyrimidine-4-carboxamide
CID 109323660
6-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]hexan-1-ol
CID 107855289
methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate
CID 107848843
4-[(2-chloro-6-methylpyrimidin-4-yl)amino]butan-1-ol
CID 106842931
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-methoxypropylamino)-6-methylpyrimidine-4-carboxamide
CID 109324016

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea?
The IUPAC name of 1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea (CID 166834509) is 1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea is COc1cc(C=O)c(NC(=O)Nc2nc(C)cc(NCCCO)n2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea?
The InChIKey is XWNKFHWSZLOZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O4/c1-10-6-15(19-4-3-5-24)22-16(20-10)23-17(26)21-13-8-12(18)14(27-2)7-11(13)9-25/h6-9,24H,3-5H2,1-2H3,(H3,19,20,21,22,23,26).
What are the key properties of 1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea?
1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea has a molecular weight of 393.83 g/mol, XLogP of 2.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-formyl-4-methoxyphenyl)-3-[4-(3-hydroxypropylamino)-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 166834509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).