2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine

C17H23FN8 — CID 144695861

IUPAC2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine
SMILES[H]/N=C/c1c(NCc2cnnn2C)nc(C(C)(C)C)nc1N1CC=C(F)C1
InChIInChI=1S/C17H23FN8/c1-17(2,3)16-22-14(20-8-12-9-21-24-25(12)4)13(7-19)15(23-16)26-6-5-11(18)10-26/h5,7,9,19H,6,8,10H2,1-4H3,(H,20,22,23)/b19-7+
InChIKeyXDUHNPSGUPQKSS-FBCYGCLPSA-N
MW358.43 g/mol
LogP2.19
Rot. Bonds5

About 2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine

2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine (PubChem CID 144695861) has the molecular formula C17H23FN8 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine
PubChem CID144695861
Molecular FormulaC17H23FN8
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine
SMILES[H]/N=C/c1c(NCc2cnnn2C)nc(C(C)(C)C)nc1N1CC=C(F)C1
InChIInChI=1S/C17H23FN8/c1-17(2,3)16-22-14(20-8-12-9-21-24-25(12)4)13(7-19)15(23-16)26-6-5-11(18)10-26/h5,7,9,19H,6,8,10H2,1-4H3,(H,20,22,23)/b19-7+
InChIKeyXDUHNPSGUPQKSS-FBCYGCLPSA-N
XLogP2.19
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-isobutyl-1H-imidazol-5-yl)-N-[(2-methylpyrimidin-5-yl)methyl]methanamine
CID 131907392
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine
CID 144695855
[2-Tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium
CID 163937688
2-(1-Methyltriazol-4-yl)-5-(trifluoromethyl)pyrimidine
CID 175859130
N-methyl-1-[2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]pyrimidin-5-yl]methanamine
CID 177140894
N-[[2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]pyrimidin-5-yl]methyl]propan-2-amine
CID 177142043
ethane;N-methyl-1-[2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]pyrimidin-5-yl]methanamine
CID 177142126
4-[(2S,4S)-4-fluoro-2-[[(3-methyltriazol-4-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 128991376
6-fluoro-N-[(1-methyltriazol-4-yl)methyl]pyrimidin-4-amine
CID 131140757
2-Fluoro-n-[(1-methyl-1h-1,2,3-triazol-4-yl)methyl]pyrimidin-4-amine
CID 164645351
2-methyl-N-[(2-methyltriazol-4-yl)methyl]pyrimidin-4-amine
CID 140610340
2-N-[[1-[3-(methylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
CID 155298079

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine (CID 144695861) is 2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine is [H]/N=C/c1c(NCc2cnnn2C)nc(C(C)(C)C)nc1N1CC=C(F)C1.
What is the InChIKey of 2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine?
The InChIKey is XDUHNPSGUPQKSS-FBCYGCLPSA-N. The full InChI is InChI=1S/C17H23FN8/c1-17(2,3)16-22-14(20-8-12-9-21-24-25(12)4)13(7-19)15(23-16)26-6-5-11(18)10-26/h5,7,9,19H,6,8,10H2,1-4H3,(H,20,22,23)/b19-7+.
What are the key properties of 2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine?
2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine has a molecular weight of 358.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-fluoro-2,5-dihydropyrrol-1-yl)-5-methanimidoyl-N-[(3-methyltriazol-4-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 144695861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).