methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate

C21H25N5O4 — CID 59380000

IUPACmethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C21H25N5O4/c1-13-12-30-10-9-26(13)18-11-17(20(27)29-2)24-19(25-18)14-3-5-15(6-4-14)22-21(28)23-16-7-8-16/h3-6,11,13,16H,7-10,12H2,1-2H3,(H2,22,23,28)/t13-/m0/s1
InChIKeyZDRUUAYFJLNSHH-ZDUSSCGKSA-N
MW411.46 g/mol
LogP2.44
Rot. Bonds5

About methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate

methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate (PubChem CID 59380000) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate
PubChem CID59380000
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Namemethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C21H25N5O4/c1-13-12-30-10-9-26(13)18-11-17(20(27)29-2)24-19(25-18)14-3-5-15(6-4-14)22-21(28)23-16-7-8-16/h3-6,11,13,16H,7-10,12H2,1-2H3,(H2,22,23,28)/t13-/m0/s1
InChIKeyZDRUUAYFJLNSHH-ZDUSSCGKSA-N
XLogP2.44
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate (CID 59380000) is methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate?
The InChIKey is ZDRUUAYFJLNSHH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-13-12-30-10-9-26(13)18-11-17(20(27)29-2)24-19(25-18)14-3-5-15(6-4-14)22-21(28)23-16-7-8-16/h3-6,11,13,16H,7-10,12H2,1-2H3,(H2,22,23,28)/t13-/m0/s1.
What are the key properties of methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate?
methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 59380000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).