(4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone

C17H27N5O — CID 118792373

IUPAC(4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
SMILESCc1nc(C(C)C)ncc1C(=O)N1CCN(C2CCNC2)CC1
InChIInChI=1S/C17H27N5O/c1-12(2)16-19-11-15(13(3)20-16)17(23)22-8-6-21(7-9-22)14-4-5-18-10-14/h11-12,14,18H,4-10H2,1-3H3
InChIKeyDJDBAWHTMINWFL-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.03
Rot. Bonds3

About (4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone

(4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone (PubChem CID 118792373) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is (4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
PubChem CID118792373
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name(4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
SMILESCc1nc(C(C)C)ncc1C(=O)N1CCN(C2CCNC2)CC1
InChIInChI=1S/C17H27N5O/c1-12(2)16-19-11-15(13(3)20-16)17(23)22-8-6-21(7-9-22)14-4-5-18-10-14/h11-12,14,18H,4-10H2,1-3H3
InChIKeyDJDBAWHTMINWFL-UHFFFAOYSA-N
XLogP1.03
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylpiperidin-1-yl)-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 100752713
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 70739896
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95728129
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-morpholin-4-ylmethanone
CID 100752745
[(2R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)piperazin-2-yl]-morpholin-4-ylmethanone
CID 95722992
(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 50957957
2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95716932
[2-methyl-5-(trifluoromethyl)phenyl]-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone
CID 91834156
[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-[4-[(3S)-pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 126424652
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 56753171
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-[(3S)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95188060
[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 97190483

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone (CID 118792373) is (4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone is Cc1nc(C(C)C)ncc1C(=O)N1CCN(C2CCNC2)CC1.
What is the InChIKey of (4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone?
The InChIKey is DJDBAWHTMINWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-12(2)16-19-11-15(13(3)20-16)17(23)22-8-6-21(7-9-22)14-4-5-18-10-14/h11-12,14,18H,4-10H2,1-3H3.
What are the key properties of (4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone?
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone has a molecular weight of 317.44 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-propan-2-ylpyrimidin-5-yl)-(4-pyrrolidin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 118792373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).