2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide

C24H29F3N4O4 — CID 138750518

IUPAC2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
SMILESCc1nc(CC(=O)NC2CC(O)C2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2C)n1
InChIInChI=1S/C24H29F3N4O4/c1-12-17(5-4-6-18(12)24(25,26)27)13(2)28-22-21(23-34-7-8-35-23)19(29-14(3)30-22)11-20(33)31-15-9-16(32)10-15/h4-6,13,15-16,23,32H,7-11H2,1-3H3,(H,31,33)(H,28,29,30)/t13-,15?,16?/m1/s1
InChIKeySWZMAZWGTAAAJN-IUDNXUCKSA-N
MW494.51 g/mol
LogP3.51
Rot. Bonds7

About 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide

2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide (PubChem CID 138750518) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide.

Molecular Properties

Compound Name2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
PubChem CID138750518
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
SMILESCc1nc(CC(=O)NC2CC(O)C2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2C)n1
InChIInChI=1S/C24H29F3N4O4/c1-12-17(5-4-6-18(12)24(25,26)27)13(2)28-22-21(23-34-7-8-35-23)19(29-14(3)30-22)11-20(33)31-15-9-16(32)10-15/h4-6,13,15-16,23,32H,7-11H2,1-3H3,(H,31,33)(H,28,29,30)/t13-,15?,16?/m1/s1
InChIKeySWZMAZWGTAAAJN-IUDNXUCKSA-N
XLogP3.51
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide?
The IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide (CID 138750518) is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide.
What is the SMILES notation for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide?
The canonical SMILES for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide is Cc1nc(CC(=O)NC2CC(O)C2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2C)n1.
What is the InChIKey of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide?
The InChIKey is SWZMAZWGTAAAJN-IUDNXUCKSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c1-12-17(5-4-6-18(12)24(25,26)27)13(2)28-22-21(23-34-7-8-35-23)19(29-14(3)30-22)11-20(33)31-15-9-16(32)10-15/h4-6,13,15-16,23,32H,7-11H2,1-3H3,(H,31,33)(H,28,29,30)/t13-,15?,16?/m1/s1.
What are the key properties of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide?
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide has a molecular weight of 494.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide is sourced from PubChem (CID 138750518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).