N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide

C23H31N5O3 — CID 91542036

IUPACN-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide
SMILESCCN(C(=O)c1ccc([C@@H](C)NC(=O)C(C)(C)NC(=O)c2cncnc2)cc1)C(C)C
InChIInChI=1S/C23H31N5O3/c1-7-28(15(2)3)21(30)18-10-8-17(9-11-18)16(4)26-22(31)23(5,6)27-20(29)19-12-24-14-25-13-19/h8-16H,7H2,1-6H3,(H,26,31)(H,27,29)/t16-/m1/s1
InChIKeyRZYOEKPSFJOGRD-MRXNPFEDSA-N
MW425.53 g/mol
LogP2.73
Rot. Bonds8

About N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide

N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide (PubChem CID 91542036) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide
PubChem CID91542036
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide
SMILESCCN(C(=O)c1ccc([C@@H](C)NC(=O)C(C)(C)NC(=O)c2cncnc2)cc1)C(C)C
InChIInChI=1S/C23H31N5O3/c1-7-28(15(2)3)21(30)18-10-8-17(9-11-18)16(4)26-22(31)23(5,6)27-20(29)19-12-24-14-25-13-19/h8-16H,7H2,1-6H3,(H,26,31)(H,27,29)/t16-/m1/s1
InChIKeyRZYOEKPSFJOGRD-MRXNPFEDSA-N
XLogP2.73
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[(1R)-1-[4-(ethylcarbamoyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 46229895
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CID 102921592
6-bromo-N-ethyl-N-propan-2-ylpyridine-3-carboxamide
CID 66463467
N-ethyl-6-fluoro-N-propan-2-ylpyridine-3-carboxamide
CID 63973149
N-[1-(4-tert-butylphenyl)ethyl]-2-(ethylamino)-2-methylpropanamide
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2-methyl-2-(methylamino)-N-[(1S)-1-pyridin-4-ylethyl]propanamide
CID 81409982
3-tert-butyl-1-ethyl-1-propan-2-ylurea
CID 115585495
1-[(2S)-1-hydroxy-2-methylpentan-2-yl]-3-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]urea
CID 97048870
5-bromo-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]pyridine-3-carboxamide
CID 17448990
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-4-[ethyl(ethylsulfonyl)amino]benzamide
CID 125042955
2-(ethylamino)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 97138534
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 166644408

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide (CID 91542036) is N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide is CCN(C(=O)c1ccc([C@@H](C)NC(=O)C(C)(C)NC(=O)c2cncnc2)cc1)C(C)C.
What is the InChIKey of N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide?
The InChIKey is RZYOEKPSFJOGRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-7-28(15(2)3)21(30)18-10-8-17(9-11-18)16(4)26-22(31)23(5,6)27-20(29)19-12-24-14-25-13-19/h8-16H,7H2,1-6H3,(H,26,31)(H,27,29)/t16-/m1/s1.
What are the key properties of N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide?
N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1R)-1-[4-[ethyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]-2-methyl-1-oxopropan-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91542036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).