4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

C21H20F6N6O — CID 140570290

IUPAC4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESNC1CCC(Nc2c(Nc3ncnc4cc[nH]c(=O)c34)cc(C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H20F6N6O/c22-20(23,24)10-7-13(21(25,26)27)17(32-12-3-1-11(28)2-4-12)15(8-10)33-18-16-14(30-9-31-18)5-6-29-19(16)34/h5-9,11-12,32H,1-4,28H2,(H,29,34)(H,30,31,33)
InChIKeyBBZSBQIOZQYHNY-UHFFFAOYSA-N
MW486.42 g/mol
LogP4.78
Rot. Bonds4

About 4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 140570290) has the molecular formula C21H20F6N6O and a molecular weight of 486.42 g/mol. Its IUPAC name is 4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID140570290
Molecular FormulaC21H20F6N6O
Molecular Weight486.42 g/mol
Exact Mass486.16
IUPAC Name4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESNC1CCC(Nc2c(Nc3ncnc4cc[nH]c(=O)c34)cc(C(F)(F)F)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H20F6N6O/c22-20(23,24)10-7-13(21(25,26)27)17(32-12-3-1-11(28)2-4-12)15(8-10)33-18-16-14(30-9-31-18)5-6-29-19(16)34/h5-9,11-12,32H,1-4,28H2,(H,29,34)(H,30,31,33)
InChIKeyBBZSBQIOZQYHNY-UHFFFAOYSA-N
XLogP4.78
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 140570290) is 4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is NC1CCC(Nc2c(Nc3ncnc4cc[nH]c(=O)c34)cc(C(F)(F)F)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is BBZSBQIOZQYHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N6O/c22-20(23,24)10-7-13(21(25,26)27)17(32-12-3-1-11(28)2-4-12)15(8-10)33-18-16-14(30-9-31-18)5-6-29-19(16)34/h5-9,11-12,32H,1-4,28H2,(H,29,34)(H,30,31,33).
What are the key properties of 4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 486.42 g/mol, XLogP of 4.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-aminocyclohexyl)amino]-3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 140570290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).