methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate

C19H23ClN6O3 — CID 67413598

IUPACmethyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate
SMILES[H]/N=C(\OC)c1c(N)ncnc1Oc1ccc(NC(=O)NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C19H23ClN6O3/c1-28-17(22)15-16(21)23-10-24-18(15)29-12-7-8-14(13(20)9-12)26-19(27)25-11-5-3-2-4-6-11/h7-11,22H,2-6H2,1H3,(H2,21,23,24)(H2,25,26,27)/b22-17-
InChIKeyKNATWYVSTFGUIM-XLNRJJMWSA-N
MW418.89 g/mol
LogP3.93
Rot. Bonds5

About methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate

methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate (PubChem CID 67413598) has the molecular formula C19H23ClN6O3 and a molecular weight of 418.89 g/mol. Its IUPAC name is methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate.

Molecular Properties

Compound Namemethyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate
PubChem CID67413598
Molecular FormulaC19H23ClN6O3
Molecular Weight418.89 g/mol
Exact Mass418.15
IUPAC Namemethyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate
SMILES[H]/N=C(\OC)c1c(N)ncnc1Oc1ccc(NC(=O)NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C19H23ClN6O3/c1-28-17(22)15-16(21)23-10-24-18(15)29-12-7-8-14(13(20)9-12)26-19(27)25-11-5-3-2-4-6-11/h7-11,22H,2-6H2,1H3,(H2,21,23,24)(H2,25,26,27)/b22-17-
InChIKeyKNATWYVSTFGUIM-XLNRJJMWSA-N
XLogP3.93
TPSA135.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea
CID 71013862
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
CID 172953942
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
CID 5220485
1-(2-chloro-4-methylphenyl)-3-cyclobutylurea
CID 115617867
1-(2-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16771427
[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid
CID 90889060
2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea
CID 44511605
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
1-cycloheptyl-3-(2,5-dimethoxyphenyl)urea
CID 6470715
1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95239873

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate?
The IUPAC name of methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate (CID 67413598) is methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate.
What is the SMILES notation for methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate?
The canonical SMILES for methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate is [H]/N=C(\OC)c1c(N)ncnc1Oc1ccc(NC(=O)NC2CCCCC2)c(Cl)c1.
What is the InChIKey of methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate?
The InChIKey is KNATWYVSTFGUIM-XLNRJJMWSA-N. The full InChI is InChI=1S/C19H23ClN6O3/c1-28-17(22)15-16(21)23-10-24-18(15)29-12-7-8-14(13(20)9-12)26-19(27)25-11-5-3-2-4-6-11/h7-11,22H,2-6H2,1H3,(H2,21,23,24)(H2,25,26,27)/b22-17-.
What are the key properties of methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate?
methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate has a molecular weight of 418.89 g/mol, XLogP of 3.93, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate is sourced from PubChem (CID 67413598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).