1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea

C18H21Cl2N5O2 — CID 89181870

IUPAC1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCc1c(Cl)nc(-c2ccc(NC(=O)NCCCl)cc2)nc1N1CCOCC1
InChIInChI=1S/C18H21Cl2N5O2/c1-12-15(20)23-16(24-17(12)25-8-10-27-11-9-25)13-2-4-14(5-3-13)22-18(26)21-7-6-19/h2-5H,6-11H2,1H3,(H2,21,22,26)
InChIKeyUPUQTYBLDRDIFX-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.30
Rot. Bonds5

About 1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea

1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea (PubChem CID 89181870) has the molecular formula C18H21Cl2N5O2 and a molecular weight of 410.31 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
PubChem CID89181870
Molecular FormulaC18H21Cl2N5O2
Molecular Weight410.31 g/mol
Exact Mass409.11
IUPAC Name1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
SMILESCc1c(Cl)nc(-c2ccc(NC(=O)NCCCl)cc2)nc1N1CCOCC1
InChIInChI=1S/C18H21Cl2N5O2/c1-12-15(20)23-16(24-17(12)25-8-10-27-11-9-25)13-2-4-14(5-3-13)22-18(26)21-7-6-19/h2-5H,6-11H2,1H3,(H2,21,22,26)
InChIKeyUPUQTYBLDRDIFX-UHFFFAOYSA-N
XLogP3.30
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
CID 89181960
1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 89181843
1-[5-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-ethylurea
CID 89181872
4-[[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-fluorophenyl]carbamoylamino]benzamide
CID 89181968
1-[5-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea
CID 89181939
4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)aniline
CID 89181841
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
1-ethyl-3-[4-[7-(5-methylfuran-2-carbonyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239382
N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 46913264
methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59239136
1-[4-(6-acetyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]-3-ethylurea
CID 143936129

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea (CID 89181870) is 1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea is Cc1c(Cl)nc(-c2ccc(NC(=O)NCCCl)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
The InChIKey is UPUQTYBLDRDIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O2/c1-12-15(20)23-16(24-17(12)25-8-10-27-11-9-25)13-2-4-14(5-3-13)22-18(26)21-7-6-19/h2-5H,6-11H2,1H3,(H2,21,22,26).
What are the key properties of 1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea?
1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea has a molecular weight of 410.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 89181870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).