5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C20H25ClN6O2 — CID 55777387

IUPAC5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2nc(N3CCCC3)ncc2Cl)cc1
InChIInChI=1S/C20H25ClN6O2/c1-13(2)24-20(29)25-15-7-5-14(6-8-15)11-22-18(28)17-16(21)12-23-19(26-17)27-9-3-4-10-27/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,22,28)(H2,24,25,29)
InChIKeyBTMYZUIHDWACCJ-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.19
Rot. Bonds6

About 5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 55777387) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID55777387
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2nc(N3CCCC3)ncc2Cl)cc1
InChIInChI=1S/C20H25ClN6O2/c1-13(2)24-20(29)25-15-7-5-14(6-8-15)11-22-18(28)17-16(21)12-23-19(26-17)27-9-3-4-10-27/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,22,28)(H2,24,25,29)
InChIKeyBTMYZUIHDWACCJ-UHFFFAOYSA-N
XLogP3.19
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
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CID 47038396
5-chloro-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55807381
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
CID 51128129
1-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 86986258
5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 86968037
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47046697
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CID 97011888
5-chloro-N-[(1R)-1-pyridin-3-ylethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 94172656
(2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 124697860
5-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55833945
5-chloro-N-methyl-N-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 55777387) is 5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is CC(C)NC(=O)Nc1ccc(CNC(=O)c2nc(N3CCCC3)ncc2Cl)cc1.
What is the InChIKey of 5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is BTMYZUIHDWACCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-13(2)24-20(29)25-15-7-5-14(6-8-15)11-22-18(28)17-16(21)12-23-19(26-17)27-9-3-4-10-27/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,22,28)(H2,24,25,29).
What are the key properties of 5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 55777387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).