1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea

C22H25FN8O3 — CID 24811369

IUPAC1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[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(N)nc2N(C)C1=O
InChIInChI=1S/C22H25FN8O3/c1-11-6-13(23)14(26-20(32)27-17-8-16(29-34-17)22(2,3)4)7-15(11)31-10-12-9-25-19(24)28-18(12)30(5)21(31)33/h6-9H,10H2,1-5H3,(H2,24,25,28)(H2,26,27,32)
InChIKeyOXCZWKXCZAYJFF-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.01
Rot. Bonds3

About 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea

1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (PubChem CID 24811369) has the molecular formula C22H25FN8O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[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-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
PubChem CID24811369
Molecular FormulaC22H25FN8O3
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[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(N)nc2N(C)C1=O
InChIInChI=1S/C22H25FN8O3/c1-11-6-13(23)14(26-20(32)27-17-8-16(29-34-17)22(2,3)4)7-15(11)31-10-12-9-25-19(24)28-18(12)30(5)21(31)33/h6-9H,10H2,1-5H3,(H2,24,25,28)(H2,26,27,32)
InChIKeyOXCZWKXCZAYJFF-UHFFFAOYSA-N
XLogP4.01
TPSA142.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[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-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea (CID 24811369) is 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[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-amino-1-methyl-2-oxo-4H-pyrimido[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-amino-1-methyl-2-oxo-4H-pyrimido[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(N)nc2N(C)C1=O.
What is the InChIKey of 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
The InChIKey is OXCZWKXCZAYJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O3/c1-11-6-13(23)14(26-20(32)27-17-8-16(29-34-17)22(2,3)4)7-15(11)31-10-12-9-25-19(24)28-18(12)30(5)21(31)33/h6-9H,10H2,1-5H3,(H2,24,25,28)(H2,26,27,32).
What are the key properties of 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea?
1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[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 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[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 24811369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).