N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine

C16H13ClFN5O2 — CID 18946137

IUPACN-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3cnc(OC4CCOC4)nc23)cc1Cl
InChIInChI=1S/C16H13ClFN5O2/c17-11-5-9(1-2-12(11)18)22-15-14-13(20-8-21-15)6-19-16(23-14)25-10-3-4-24-7-10/h1-2,5-6,8,10H,3-4,7H2,(H,20,21,22)
InChIKeyJGNKOJPHBUJTJZ-UHFFFAOYSA-N
MW361.76 g/mol
LogP3.12
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 18946137) has the molecular formula C16H13ClFN5O2 and a molecular weight of 361.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID18946137
Molecular FormulaC16H13ClFN5O2
Molecular Weight361.76 g/mol
Exact Mass361.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3cnc(OC4CCOC4)nc23)cc1Cl
InChIInChI=1S/C16H13ClFN5O2/c17-11-5-9(1-2-12(11)18)22-15-14-13(20-8-21-15)6-19-16(23-14)25-10-3-4-24-7-10/h1-2,5-6,8,10H,3-4,7H2,(H,20,21,22)
InChIKeyJGNKOJPHBUJTJZ-UHFFFAOYSA-N
XLogP3.12
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]formamide
CID 154631182
4-N-(3-chloro-4-fluorophenyl)-7-[(3S)-oxolan-3-yl]oxy-6-N-piperidin-4-ylquinazoline-4,6-diamine
CID 122422259
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
1-amino-3-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]urea
CID 174996184
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid
CID 69436478
N-(3-chloro-4-fluorophenyl)-6-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 18946175
4-N-(3-chloro-4-fluorophenyl)-6-N-cyclohexyl-6-N-morpholin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 56982923
N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
CID 10186116

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine (CID 18946137) is N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine is Fc1ccc(Nc2ncnc3cnc(OC4CCOC4)nc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is JGNKOJPHBUJTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O2/c17-11-5-9(1-2-12(11)18)22-15-14-13(20-8-21-15)6-19-16(23-14)25-10-3-4-24-7-10/h1-2,5-6,8,10H,3-4,7H2,(H,20,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 361.76 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(oxolan-3-yloxy)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 18946137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).