1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea

C21H24N6O3 — CID 155564488

IUPAC1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2C(=O)N3CC2CC2)cc1
InChIInChI=1S/C21H24N6O3/c1-22-21(29)24-15-6-4-14(5-7-15)18-23-10-16-19(25-18)26-8-9-30-12-17(26)20(28)27(16)11-13-2-3-13/h4-7,10,13,17H,2-3,8-9,11-12H2,1H3,(H2,22,24,29)
InChIKeyNHLNPZZTMQBPOC-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.86
Rot. Bonds4

About 1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea

1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea (PubChem CID 155564488) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea
PubChem CID155564488
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2C(=O)N3CC2CC2)cc1
InChIInChI=1S/C21H24N6O3/c1-22-21(29)24-15-6-4-14(5-7-15)18-23-10-16-19(25-18)26-8-9-30-12-17(26)20(28)27(16)11-13-2-3-13/h4-7,10,13,17H,2-3,8-9,11-12H2,1H3,(H2,22,24,29)
InChIKeyNHLNPZZTMQBPOC-UHFFFAOYSA-N
XLogP1.86
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea (CID 155564488) is 1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2C(=O)N3CC2CC2)cc1.
What is the InChIKey of 1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea?
The InChIKey is NHLNPZZTMQBPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-22-21(29)24-15-6-4-14(5-7-15)18-23-10-16-19(25-18)26-8-9-30-12-17(26)20(28)27(16)11-13-2-3-13/h4-7,10,13,17H,2-3,8-9,11-12H2,1H3,(H2,22,24,29).
What are the key properties of 1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea?
1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea has a molecular weight of 408.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(cyclopropylmethyl)-6-oxo-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 155564488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).