2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide

C17H26F3N5O2 — CID 137161909

IUPAC2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C17H26F3N5O2/c1-10-12(14(27)24-15(23-10)16(2,3)4)13(26)22-9-11(17(18,19)20)25-7-5-21-6-8-25/h11,21H,5-9H2,1-4H3,(H,22,26)(H,23,24,27)
InChIKeyKPKXHSHEBVHFDZ-UHFFFAOYSA-N
MW389.42 g/mol
LogP0.94
Rot. Bonds4

About 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide

2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide (PubChem CID 137161909) has the molecular formula C17H26F3N5O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide
PubChem CID137161909
Molecular FormulaC17H26F3N5O2
Molecular Weight389.42 g/mol
Exact Mass389.20
IUPAC Name2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C17H26F3N5O2/c1-10-12(14(27)24-15(23-10)16(2,3)4)13(26)22-9-11(17(18,19)20)25-7-5-21-6-8-25/h11,21H,5-9H2,1-4H3,(H,22,26)(H,23,24,27)
InChIKeyKPKXHSHEBVHFDZ-UHFFFAOYSA-N
XLogP0.94
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-(piperazin-1-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136151988
5-methyl-2-(1-piperazin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197497
5-methyl-2-(1-piperazin-1-ylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197498
5-methyl-2-(2-piperazin-1-ylpropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197499
2-tert-butyl-N-ethyl-4-methyl-6-oxo-N-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxamide
CID 136226460
2-tert-butyl-4-methyl-5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 136231539
N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137081389
N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137081390
2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137161908
2-tert-butyl-N-(4,4-difluorocyclohexyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 154781994
4-methyl-5-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 135996276
4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136062320

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide (CID 137161909) is 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is KPKXHSHEBVHFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O2/c1-10-12(14(27)24-15(23-10)16(2,3)4)13(26)22-9-11(17(18,19)20)25-7-5-21-6-8-25/h11,21H,5-9H2,1-4H3,(H,22,26)(H,23,24,27).
What are the key properties of 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide?
2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 137161909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).