2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine

C20H23F6N7 — CID 90466270

IUPAC2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)c1ccnc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C20H23F6N7/c21-14(22)13-5-10-27-15(30-13)16-31-17(28-11-1-6-19(23,24)7-2-11)33-18(32-16)29-12-3-8-20(25,26)9-4-12/h5,10-12,14H,1-4,6-9H2,(H2,28,29,31,32,33)
InChIKeyKCKMAAKVFCQNEN-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.25
Rot. Bonds6

About 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 90466270) has the molecular formula C20H23F6N7 and a molecular weight of 475.44 g/mol. Its IUPAC name is 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID90466270
Molecular FormulaC20H23F6N7
Molecular Weight475.44 g/mol
Exact Mass475.19
IUPAC Name2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)c1ccnc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C20H23F6N7/c21-14(22)13-5-10-27-15(30-13)16-31-17(28-11-1-6-19(23,24)7-2-11)33-18(32-16)29-12-3-8-20(25,26)9-4-12/h5,10-12,14H,1-4,6-9H2,(H2,28,29,31,32,33)
InChIKeyKCKMAAKVFCQNEN-UHFFFAOYSA-N
XLogP5.25
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine (CID 90466270) is 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine is FC(F)c1ccnc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KCKMAAKVFCQNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6N7/c21-14(22)13-5-10-27-15(30-13)16-31-17(28-11-1-6-19(23,24)7-2-11)33-18(32-16)29-12-3-8-20(25,26)9-4-12/h5,10-12,14H,1-4,6-9H2,(H2,28,29,31,32,33).
What are the key properties of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 475.44 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(difluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90466270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).