5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C22H27ClN4O4 — CID 51958616

IUPAC5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2nc(N3CCCC3)ncc2Cl)ccc1OC[C@@H]1CCCO1
InChIInChI=1S/C22H27ClN4O4/c1-29-19-11-15(6-7-18(19)31-14-16-5-4-10-30-16)12-24-21(28)20-17(23)13-25-22(26-20)27-8-2-3-9-27/h6-7,11,13,16H,2-5,8-10,12,14H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyAIADHSFGLZJHPG-INIZCTEOSA-N
MW446.94 g/mol
LogP3.23
Rot. Bonds8

About 5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 51958616) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is 5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID51958616
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2nc(N3CCCC3)ncc2Cl)ccc1OC[C@@H]1CCCO1
InChIInChI=1S/C22H27ClN4O4/c1-29-19-11-15(6-7-18(19)31-14-16-5-4-10-30-16)12-24-21(28)20-17(23)13-25-22(26-20)27-8-2-3-9-27/h6-7,11,13,16H,2-5,8-10,12,14H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyAIADHSFGLZJHPG-INIZCTEOSA-N
XLogP3.23
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 46466581
N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrazine-2-carboxamide
CID 94025634
N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-(2-methoxyphenyl)acetamide
CID 51726174
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-methylquinoline-4-carboxamide
CID 55708234
5-bromo-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 55708262
2,5-difluoro-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide
CID 42961589
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-5-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 55707119
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-propylsulfanylacetamide
CID 55839780
3-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55708051
1-tert-butyl-5-cyclopropyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 55840672
2-(3-chlorophenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46469744
3-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]propanamide
CID 51728001

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 51958616) is 5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2nc(N3CCCC3)ncc2Cl)ccc1OC[C@@H]1CCCO1.
What is the InChIKey of 5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is AIADHSFGLZJHPG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-29-19-11-15(6-7-18(19)31-14-16-5-4-10-30-16)12-24-21(28)20-17(23)13-25-22(26-20)27-8-2-3-9-27/h6-7,11,13,16H,2-5,8-10,12,14H2,1H3,(H,24,28)/t16-/m0/s1.
What are the key properties of 5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 51958616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).