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

C22H29F4N7O — CID 90466269

IUPAC2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCOCCc1ccnc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C22H29F4N7O/c1-34-13-7-16-6-12-27-17(28-16)18-31-19(29-14-2-8-21(23,24)9-3-14)33-20(32-18)30-15-4-10-22(25,26)11-5-15/h6,12,14-15H,2-5,7-11,13H2,1H3,(H2,29,30,31,32,33)
InChIKeyIIDRMKULCOPTDM-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.50
Rot. Bonds8

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

2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 90466269) has the molecular formula C22H29F4N7O and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID90466269
Molecular FormulaC22H29F4N7O
Molecular Weight483.51 g/mol
Exact Mass483.24
IUPAC Name2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCOCCc1ccnc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C22H29F4N7O/c1-34-13-7-16-6-12-27-17(28-16)18-31-19(29-14-2-8-21(23,24)9-3-14)33-20(32-18)30-15-4-10-22(25,26)11-5-15/h6,12,14-15H,2-5,7-11,13H2,1H3,(H2,29,30,31,32,33)
InChIKeyIIDRMKULCOPTDM-UHFFFAOYSA-N
XLogP4.50
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine (CID 90466269) is 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)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-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine is COCCc1ccnc(-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-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is IIDRMKULCOPTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4N7O/c1-34-13-7-16-6-12-27-17(28-16)18-31-19(29-14-2-8-21(23,24)9-3-14)33-20(32-18)30-15-4-10-22(25,26)11-5-15/h6,12,14-15H,2-5,7-11,13H2,1H3,(H2,29,30,31,32,33).
What are the key properties of 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 483.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[4-(2-methoxyethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90466269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).