3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol

C13H18F3N7O — CID 158244934

IUPAC3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol
SMILESCNc1nc(NCC(F)(F)F)c2nc(NC)nc(CCCO)c2n1
InChIInChI=1S/C13H18F3N7O/c1-17-11-20-7(4-3-5-24)8-9(22-11)10(19-6-13(14,15)16)23-12(18-2)21-8/h24H,3-6H2,1-2H3,(H,17,20,22)(H2,18,19,21,23)
InChIKeyGFZRVZSGJZUHSY-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.40
Rot. Bonds7

About 3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol

3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol (PubChem CID 158244934) has the molecular formula C13H18F3N7O and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol
PubChem CID158244934
Molecular FormulaC13H18F3N7O
Molecular Weight345.33 g/mol
Exact Mass345.15
IUPAC Name3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol
SMILESCNc1nc(NCC(F)(F)F)c2nc(NC)nc(CCCO)c2n1
InChIInChI=1S/C13H18F3N7O/c1-17-11-20-7(4-3-5-24)8-9(22-11)10(19-6-13(14,15)16)23-12(18-2)21-8/h24H,3-6H2,1-2H3,(H,17,20,22)(H2,18,19,21,23)
InChIKeyGFZRVZSGJZUHSY-UHFFFAOYSA-N
XLogP1.40
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol?
The IUPAC name of 3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol (CID 158244934) is 3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol.
What is the SMILES notation for 3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol?
The canonical SMILES for 3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol is CNc1nc(NCC(F)(F)F)c2nc(NC)nc(CCCO)c2n1.
What is the InChIKey of 3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol?
The InChIKey is GFZRVZSGJZUHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N7O/c1-17-11-20-7(4-3-5-24)8-9(22-11)10(19-6-13(14,15)16)23-12(18-2)21-8/h24H,3-6H2,1-2H3,(H,17,20,22)(H2,18,19,21,23).
What are the key properties of 3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol?
3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol has a molecular weight of 345.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(methylamino)-4-(2,2,2-trifluoroethylamino)pyrimido[5,4-d]pyrimidin-8-yl]propan-1-ol is sourced from PubChem (CID 158244934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).