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

C19H18FN7O2 — CID 98194034

IUPAC2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1nn(C)cc1[C@H](C)Nc1ncc2c(=O)n(-c3ccccc3F)c(=O)[nH]c2n1
InChIInChI=1S/C19H18FN7O2/c1-10(13-9-26(3)25-11(13)2)22-18-21-8-12-16(23-18)24-19(29)27(17(12)28)15-7-5-4-6-14(15)20/h4-10H,1-3H3,(H2,21,22,23,24,29)/t10-/m0/s1
InChIKeyYMPBZRTYNSRFCC-JTQLQIEISA-N
MW395.40 g/mol
LogP1.82
Rot. Bonds4

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

2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 98194034) has the molecular formula C19H18FN7O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID98194034
Molecular FormulaC19H18FN7O2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1nn(C)cc1[C@H](C)Nc1ncc2c(=O)n(-c3ccccc3F)c(=O)[nH]c2n1
InChIInChI=1S/C19H18FN7O2/c1-10(13-9-26(3)25-11(13)2)22-18-21-8-12-16(23-18)24-19(29)27(17(12)28)15-7-5-4-6-14(15)20/h4-10H,1-3H3,(H2,21,22,23,24,29)/t10-/m0/s1
InChIKeyYMPBZRTYNSRFCC-JTQLQIEISA-N
XLogP1.82
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 98194034) is 2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is Cc1nn(C)cc1[C@H](C)Nc1ncc2c(=O)n(-c3ccccc3F)c(=O)[nH]c2n1.
What is the InChIKey of 2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is YMPBZRTYNSRFCC-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18FN7O2/c1-10(13-9-26(3)25-11(13)2)22-18-21-8-12-16(23-18)24-19(29)27(17(12)28)15-7-5-4-6-14(15)20/h4-10H,1-3H3,(H2,21,22,23,24,29)/t10-/m0/s1.
What are the key properties of 2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 395.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 98194034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).