6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C22H20FN5O2 — CID 95183327

IUPAC6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1cccc(-n2c(=O)[nH]c3nc(N[C@H](C)c4ccc(F)cc4)ncc3c2=O)c1C
InChIInChI=1S/C22H20FN5O2/c1-12-5-4-6-18(13(12)2)28-20(29)17-11-24-21(26-19(17)27-22(28)30)25-14(3)15-7-9-16(23)10-8-15/h4-11,14H,1-3H3,(H2,24,25,26,27,30)/t14-/m1/s1
InChIKeyIOLJGUFZRPWCNT-CQSZACIVSA-N
MW405.43 g/mol
LogP3.40
Rot. Bonds4

About 6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 95183327) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID95183327
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1cccc(-n2c(=O)[nH]c3nc(N[C@H](C)c4ccc(F)cc4)ncc3c2=O)c1C
InChIInChI=1S/C22H20FN5O2/c1-12-5-4-6-18(13(12)2)28-20(29)17-11-24-21(26-19(17)27-22(28)30)25-14(3)15-7-9-16(23)10-8-15/h4-11,14H,1-3H3,(H2,24,25,26,27,30)/t14-/m1/s1
InChIKeyIOLJGUFZRPWCNT-CQSZACIVSA-N
XLogP3.40
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 95183327) is 6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is Cc1cccc(-n2c(=O)[nH]c3nc(N[C@H](C)c4ccc(F)cc4)ncc3c2=O)c1C.
What is the InChIKey of 6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is IOLJGUFZRPWCNT-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-12-5-4-6-18(13(12)2)28-20(29)17-11-24-21(26-19(17)27-22(28)30)25-14(3)15-7-9-16(23)10-8-15/h4-11,14H,1-3H3,(H2,24,25,26,27,30)/t14-/m1/s1.
What are the key properties of 6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 405.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylphenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 95183327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).