2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide

C23H30N6O4 — CID 57462689

IUPAC2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
SMILESCOCCNC(=O)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C23H30N6O4/c1-15-14-33-12-10-29(15)20-13-19(22(30)24-9-11-32-2)27-21(28-20)16-3-5-17(6-4-16)25-23(31)26-18-7-8-18/h3-6,13,15,18H,7-12,14H2,1-2H3,(H,24,30)(H2,25,26,31)/t15-/m0/s1
InChIKeyOWGYJDICMIPGTF-HNNXBMFYSA-N
MW454.53 g/mol
LogP2.03
Rot. Bonds8

About 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide

2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide (PubChem CID 57462689) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
PubChem CID57462689
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
SMILESCOCCNC(=O)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C23H30N6O4/c1-15-14-33-12-10-29(15)20-13-19(22(30)24-9-11-32-2)27-21(28-20)16-3-5-17(6-4-16)25-23(31)26-18-7-8-18/h3-6,13,15,18H,7-12,14H2,1-2H3,(H,24,30)(H2,25,26,31)/t15-/m0/s1
InChIKeyOWGYJDICMIPGTF-HNNXBMFYSA-N
XLogP2.03
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclopropylcarbamoylamino)phenyl]-N-methyl-6-[(3S)-3-methylmorpholin-4-yl]-N-(1-methylpyrrolidin-3-yl)pyrimidine-4-carboxamide
CID 57462690
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
CID 68712481
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 143633351
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylsulfonylphenyl)pyrimidin-2-yl]phenyl]urea
CID 67382447
1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 57462636
1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57462715
[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68712649
2-[2-[4-(cyclobutylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]propan-2-yl-propan-2-ylsulfanium
CID 163432684
1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559096
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide (CID 57462689) is 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide is COCCNC(=O)c1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide?
The InChIKey is OWGYJDICMIPGTF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-15-14-33-12-10-29(15)20-13-19(22(30)24-9-11-32-2)27-21(28-20)16-3-5-17(6-4-16)25-23(31)26-18-7-8-18/h3-6,13,15,18H,7-12,14H2,1-2H3,(H,24,30)(H2,25,26,31)/t15-/m0/s1.
What are the key properties of 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide?
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 57462689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).