N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide

C24H30F2N4O3 — CID 138750504

IUPACN-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide
SMILESCc1nc(CC(=O)NC2CCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2C)n1
InChIInChI=1S/C24H30F2N4O3/c1-13-17(8-5-9-18(13)22(25)26)14(2)27-23-21(24-32-10-11-33-24)19(28-15(3)29-23)12-20(31)30-16-6-4-7-16/h5,8-9,14,16,22,24H,4,6-7,10-12H2,1-3H3,(H,30,31)(H,27,28,29)/t14-/m1/s1
InChIKeyNYGSZVBLFQYOHZ-CQSZACIVSA-N
MW460.53 g/mol
LogP4.46
Rot. Bonds8

About N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide

N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide (PubChem CID 138750504) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide
PubChem CID138750504
Molecular FormulaC24H30F2N4O3
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC NameN-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide
SMILESCc1nc(CC(=O)NC2CCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2C)n1
InChIInChI=1S/C24H30F2N4O3/c1-13-17(8-5-9-18(13)22(25)26)14(2)27-23-21(24-32-10-11-33-24)19(28-15(3)29-23)12-20(31)30-16-6-4-7-16/h5,8-9,14,16,22,24H,4,6-7,10-12H2,1-3H3,(H,30,31)(H,27,28,29)/t14-/m1/s1
InChIKeyNYGSZVBLFQYOHZ-CQSZACIVSA-N
XLogP4.46
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide?
The IUPAC name of N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide (CID 138750504) is N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide.
What is the SMILES notation for N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide?
The canonical SMILES for N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide is Cc1nc(CC(=O)NC2CCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2C)n1.
What is the InChIKey of N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide?
The InChIKey is NYGSZVBLFQYOHZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H30F2N4O3/c1-13-17(8-5-9-18(13)22(25)26)14(2)27-23-21(24-32-10-11-33-24)19(28-15(3)29-23)12-20(31)30-16-6-4-7-16/h5,8-9,14,16,22,24H,4,6-7,10-12H2,1-3H3,(H,30,31)(H,27,28,29)/t14-/m1/s1.
What are the key properties of N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide?
N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide has a molecular weight of 460.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide is sourced from PubChem (CID 138750504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).