1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea

C22H25FN8O3 — CID 67063035

IUPAC1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
SMILESCc1cc(F)c(NC(=O)Nc2cc(C(C)(C)C)no2)cc1N1Cc2cnc(CN)nc2NC1=O
InChIInChI=1S/C22H25FN8O3/c1-11-5-13(23)14(26-20(32)28-18-7-16(30-34-18)22(2,3)4)6-15(11)31-10-12-9-25-17(8-24)27-19(12)29-21(31)33/h5-7,9H,8,10,24H2,1-4H3,(H2,26,28,32)(H,25,27,29,33)
InChIKeyGEKFGNFYUXXDNA-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.86
Rot. Bonds4

About 1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea

1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (PubChem CID 67063035) has the molecular formula C22H25FN8O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
PubChem CID67063035
Molecular FormulaC22H25FN8O3
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
SMILESCc1cc(F)c(NC(=O)Nc2cc(C(C)(C)C)no2)cc1N1Cc2cnc(CN)nc2NC1=O
InChIInChI=1S/C22H25FN8O3/c1-11-5-13(23)14(26-20(32)28-18-7-16(30-34-18)22(2,3)4)6-15(11)31-10-12-9-25-17(8-24)27-19(12)29-21(31)33/h5-7,9H,8,10,24H2,1-4H3,(H2,26,28,32)(H,25,27,29,33)
InChIKeyGEKFGNFYUXXDNA-UHFFFAOYSA-N
XLogP3.86
TPSA151.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (CID 67063035) is 1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea is Cc1cc(F)c(NC(=O)Nc2cc(C(C)(C)C)no2)cc1N1Cc2cnc(CN)nc2NC1=O.
What is the InChIKey of 1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The InChIKey is GEKFGNFYUXXDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O3/c1-11-5-13(23)14(26-20(32)28-18-7-16(30-34-18)22(2,3)4)6-15(11)31-10-12-9-25-17(8-24)27-19(12)29-21(31)33/h5-7,9H,8,10,24H2,1-4H3,(H2,26,28,32)(H,25,27,29,33).
What are the key properties of 1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea has a molecular weight of 468.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(aminomethyl)-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 67063035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).