4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine

C27H31F3N6O — CID 170070694

IUPAC4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1c(N)ncnc1NC1CCN(C(C)CC)CC1
InChIInChI=1S/C27H31F3N6O/c1-3-17(2)36-14-12-20(13-15-36)35-26-23(25(32)33-16-34-26)24(31)18-4-8-21(9-5-18)37-22-10-6-19(7-11-22)27(28,29)30/h4-11,16-17,20,31H,3,12-15H2,1-2H3,(H3,32,33,34,35)/b31-24+
InChIKeyBDQFGJKAHPADGD-QFMPWRQOSA-N
MW512.58 g/mol
LogP5.96
Rot. Bonds8

About 4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine

4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine (PubChem CID 170070694) has the molecular formula C27H31F3N6O and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
PubChem CID170070694
Molecular FormulaC27H31F3N6O
Molecular Weight512.58 g/mol
Exact Mass512.25
IUPAC Name4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1c(N)ncnc1NC1CCN(C(C)CC)CC1
InChIInChI=1S/C27H31F3N6O/c1-3-17(2)36-14-12-20(13-15-36)35-26-23(25(32)33-16-34-26)24(31)18-4-8-21(9-5-18)37-22-10-6-19(7-11-22)27(28,29)30/h4-11,16-17,20,31H,3,12-15H2,1-2H3,(H3,32,33,34,35)/b31-24+
InChIKeyBDQFGJKAHPADGD-QFMPWRQOSA-N
XLogP5.96
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine (CID 170070694) is 4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1c(N)ncnc1NC1CCN(C(C)CC)CC1.
What is the InChIKey of 4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine?
The InChIKey is BDQFGJKAHPADGD-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H31F3N6O/c1-3-17(2)36-14-12-20(13-15-36)35-26-23(25(32)33-16-34-26)24(31)18-4-8-21(9-5-18)37-22-10-6-19(7-11-22)27(28,29)30/h4-11,16-17,20,31H,3,12-15H2,1-2H3,(H3,32,33,34,35)/b31-24+.
What are the key properties of 4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine?
4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine has a molecular weight of 512.58 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 170070694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).