N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide

C21H31N5O3 — CID 166618901

IUPACN-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide
SMILESCc1ncncc1C(=O)NC[C@@H]1CC[C@H](CC(=O)N2CCOCC2)N1CC1CC1
InChIInChI=1S/C21H31N5O3/c1-15-19(12-22-14-24-15)21(28)23-11-18-5-4-17(26(18)13-16-2-3-16)10-20(27)25-6-8-29-9-7-25/h12,14,16-18H,2-11,13H2,1H3,(H,23,28)/t17-,18+/m1/s1
InChIKeyQNYLZUMKKBGVNR-MSOLQXFVSA-N
MW401.51 g/mol
LogP1.01
Rot. Bonds7

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 166618901) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide
PubChem CID166618901
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide
SMILESCc1ncncc1C(=O)NC[C@@H]1CC[C@H](CC(=O)N2CCOCC2)N1CC1CC1
InChIInChI=1S/C21H31N5O3/c1-15-19(12-22-14-24-15)21(28)23-11-18-5-4-17(26(18)13-16-2-3-16)10-20(27)25-6-8-29-9-7-25/h12,14,16-18H,2-11,13H2,1H3,(H,23,28)/t17-,18+/m1/s1
InChIKeyQNYLZUMKKBGVNR-MSOLQXFVSA-N
XLogP1.01
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrazine-2-carboxamide
CID 165425887
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-6-methylpyridine-3-carboxamide
CID 166624349
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-5-methylpyridine-3-carboxamide
CID 166612556
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide
CID 166612366
2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 166618679
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 165424010
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-6-methylpyridine-2-carboxamide
CID 165426973
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide
CID 166621555
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 165422651
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid
CID 171707902
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-1-propan-2-ylpyrazole-4-carboxamide;formic acid
CID 171712819
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-2-(4-hydroxyphenyl)acetamide
CID 166614078

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide (CID 166618901) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide is Cc1ncncc1C(=O)NC[C@@H]1CC[C@H](CC(=O)N2CCOCC2)N1CC1CC1.
What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is QNYLZUMKKBGVNR-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-15-19(12-22-14-24-15)21(28)23-11-18-5-4-17(26(18)13-16-2-3-16)10-20(27)25-6-8-29-9-7-25/h12,14,16-18H,2-11,13H2,1H3,(H,23,28)/t17-,18+/m1/s1.
What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide?
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 166618901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).