3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one

C21H35N5O — CID 155974370

IUPAC3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCCc1cc(N2CCN(C3CCN(C(C)C)C3=O)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H35N5O/c1-7-16-14-18(23-20(22-16)21(4,5)6)25-12-10-24(11-13-25)17-8-9-26(15(2)3)19(17)27/h14-15,17H,7-13H2,1-6H3
InChIKeyDZZNRVDMXJORCN-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.47
Rot. Bonds4

About 3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one

3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 155974370) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID155974370
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCCc1cc(N2CCN(C3CCN(C(C)C)C3=O)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H35N5O/c1-7-16-14-18(23-20(22-16)21(4,5)6)25-12-10-24(11-13-25)17-8-9-26(15(2)3)19(17)27/h14-15,17H,7-13H2,1-6H3
InChIKeyDZZNRVDMXJORCN-UHFFFAOYSA-N
XLogP2.47
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 133401831
3-[4-[2-cyclopropyl-6-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
CID 155980257
3-[4-(6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 133460739
2-tert-butyl-4-(methoxymethyl)-6-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 133402488
1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]pyrrolidin-2-one
CID 133401351
2-tert-butyl-4-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-ethylpyrimidine
CID 66674029
1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane
CID 133402150
2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
CID 75431426
1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 84589613
2-tert-butyl-N-ethyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 80956511
3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 133402713
2-tert-butyl-6-(3-methylpyrrolidin-1-yl)-N-propylpyrimidin-4-amine
CID 80967538

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one (CID 155974370) is 3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one is CCc1cc(N2CCN(C3CCN(C(C)C)C3=O)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is DZZNRVDMXJORCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-7-16-14-18(23-20(22-16)21(4,5)6)25-12-10-24(11-13-25)17-8-9-26(15(2)3)19(17)27/h14-15,17H,7-13H2,1-6H3.
What are the key properties of 3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 373.55 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 155974370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).