1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea

C21H23F3N6O2 — CID 131994443

IUPAC1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1=CNC2C(=C1)N=C(c1ccc(NC(=O)NCC(F)(F)F)cc1)N=C2N1CCOCC1
InChIInChI=1S/C21H23F3N6O2/c1-13-10-16-17(25-11-13)19(30-6-8-32-9-7-30)29-18(28-16)14-2-4-15(5-3-14)27-20(31)26-12-21(22,23)24/h2-5,10-11,17,25H,6-9,12H2,1H3,(H2,26,27,31)
InChIKeySUDSMKHDIRKNIJ-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.62
Rot. Bonds3

About 1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 131994443) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID131994443
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1=CNC2C(=C1)N=C(c1ccc(NC(=O)NCC(F)(F)F)cc1)N=C2N1CCOCC1
InChIInChI=1S/C21H23F3N6O2/c1-13-10-16-17(25-11-13)19(30-6-8-32-9-7-30)29-18(28-16)14-2-4-15(5-3-14)27-20(31)26-12-21(22,23)24/h2-5,10-11,17,25H,6-9,12H2,1H3,(H2,26,27,31)
InChIKeySUDSMKHDIRKNIJ-UHFFFAOYSA-N
XLogP2.62
TPSA90.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 131994443) is 1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea is CC1=CNC2C(=C1)N=C(c1ccc(NC(=O)NCC(F)(F)F)cc1)N=C2N1CCOCC1.
What is the InChIKey of 1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SUDSMKHDIRKNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-13-10-16-17(25-11-13)19(30-6-8-32-9-7-30)29-18(28-16)14-2-4-15(5-3-14)27-20(31)26-12-21(22,23)24/h2-5,10-11,17,25H,6-9,12H2,1H3,(H2,26,27,31).
What are the key properties of 1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 448.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-methyl-4-morpholin-4-yl-4a,5-dihydropyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 131994443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).