1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione

C19H18ClF2N5O3 — CID 58578953

IUPAC1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(Nc2cccc(OC(F)F)c2)n(Cc2ccc(Cl)cn2)c1=O
InChIInChI=1S/C19H18ClF2N5O3/c1-11(2)27-18(28)25-17(24-13-4-3-5-15(8-13)30-16(21)22)26(19(27)29)10-14-7-6-12(20)9-23-14/h3-9,11,16H,10H2,1-2H3,(H,24,25,28)
InChIKeyPJJHPIHLQRIILE-UHFFFAOYSA-N
MW437.83 g/mol
LogP3.43
Rot. Bonds7

About 1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione

1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione (PubChem CID 58578953) has the molecular formula C19H18ClF2N5O3 and a molecular weight of 437.83 g/mol. Its IUPAC name is 1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
PubChem CID58578953
Molecular FormulaC19H18ClF2N5O3
Molecular Weight437.83 g/mol
Exact Mass437.11
IUPAC Name1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione
SMILESCC(C)n1c(=O)nc(Nc2cccc(OC(F)F)c2)n(Cc2ccc(Cl)cn2)c1=O
InChIInChI=1S/C19H18ClF2N5O3/c1-11(2)27-18(28)25-17(24-13-4-3-5-15(8-13)30-16(21)22)26(19(27)29)10-14-7-6-12(20)9-23-14/h3-9,11,16H,10H2,1-2H3,(H,24,25,28)
InChIKeyPJJHPIHLQRIILE-UHFFFAOYSA-N
XLogP3.43
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione (CID 58578953) is 1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione is CC(C)n1c(=O)nc(Nc2cccc(OC(F)F)c2)n(Cc2ccc(Cl)cn2)c1=O.
What is the InChIKey of 1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
The InChIKey is PJJHPIHLQRIILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O3/c1-11(2)27-18(28)25-17(24-13-4-3-5-15(8-13)30-16(21)22)26(19(27)29)10-14-7-6-12(20)9-23-14/h3-9,11,16H,10H2,1-2H3,(H,24,25,28).
What are the key properties of 1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione?
1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione has a molecular weight of 437.83 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-pyridinyl)methyl]-6-[3-(difluoromethoxy)anilino]-3-propan-2-yl-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).