1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C19H20F3N9O — CID 21080339

IUPAC1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccc(-c3nn[nH]n3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C19H20F3N9O/c20-19(21,22)14-11-24-18(25-13-6-4-12(5-7-13)16-27-29-30-28-16)26-17(14)23-8-2-10-31-9-1-3-15(31)32/h4-7,11H,1-3,8-10H2,(H2,23,24,25,26)(H,27,28,29,30)
InChIKeyLRBWOMSKFFFGEN-UHFFFAOYSA-N
MW447.43 g/mol
LogP2.84
Rot. Bonds8

About 1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 21080339) has the molecular formula C19H20F3N9O and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID21080339
Molecular FormulaC19H20F3N9O
Molecular Weight447.43 g/mol
Exact Mass447.17
IUPAC Name1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccc(-c3nn[nH]n3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C19H20F3N9O/c20-19(21,22)14-11-24-18(25-13-6-4-12(5-7-13)16-27-29-30-28-16)26-17(14)23-8-2-10-31-9-1-3-15(31)32/h4-7,11H,1-3,8-10H2,(H2,23,24,25,26)(H,27,28,29,30)
InChIKeyLRBWOMSKFFFGEN-UHFFFAOYSA-N
XLogP2.84
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[2-[2-fluoro-5-(trifluoromethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 87311147
1-[3-[[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
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1-[3-[[2-[3-[[di(propan-2-yl)amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 68603913
1-[3-[[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335059
1-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335082
1-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155270350
1-[3-[[2-[[(E)-hept-3-en-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155722344
N-methyl-N-[3-methyl-2-[[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 153307427
1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981
1-[3-[[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 21080354
4-[3-[[2-(cyclopentylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204418
1-[3-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 59354660

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 21080339) is 1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2ccc(-c3nn[nH]n3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is LRBWOMSKFFFGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N9O/c20-19(21,22)14-11-24-18(25-13-6-4-12(5-7-13)16-27-29-30-28-16)26-17(14)23-8-2-10-31-9-1-3-15(31)32/h4-7,11H,1-3,8-10H2,(H2,23,24,25,26)(H,27,28,29,30).
What are the key properties of 1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 447.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[4-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 21080339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).