6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione

C18H21N5O5 — CID 25329116

IUPAC6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione
SMILESC[C@@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C18H21N5O5/c1-8(14(24)13-15(19)22(3)18(27)23(4)17(13)26)20-10-5-6-12-11(7-10)21-16(25)9(2)28-12/h5-9,20H,19H2,1-4H3,(H,21,25)/t8-,9-/m1/s1
InChIKeyDVYUBSUEQUQXEW-RKDXNWHRSA-N
MW387.40 g/mol
LogP0.07
Rot. Bonds4

About 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione (PubChem CID 25329116) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione
PubChem CID25329116
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione
SMILESC[C@@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C18H21N5O5/c1-8(14(24)13-15(19)22(3)18(27)23(4)17(13)26)20-10-5-6-12-11(7-10)21-16(25)9(2)28-12/h5-9,20H,19H2,1-4H3,(H,21,25)/t8-,9-/m1/s1
InChIKeyDVYUBSUEQUQXEW-RKDXNWHRSA-N
XLogP0.07
TPSA137.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2,4-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 32976167
(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 25329669
4-[[(2S)-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]amino]benzamide
CID 25356773
N-(5-chloro-2-methylphenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanamide
CID 46667088
(2R)-2-methyl-6-[[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 25328815
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
6-(hexan-3-ylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 103930986
2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273978
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 94176787
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]furan-3-carboxamide
CID 51640081
2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
CID 43685669
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione (CID 25329116) is 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione is C[C@@H](Nc1ccc2c(c1)NC(=O)[C@@H](C)O2)C(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione?
The InChIKey is DVYUBSUEQUQXEW-RKDXNWHRSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-8(14(24)13-15(19)22(3)18(27)23(4)17(13)26)20-10-5-6-12-11(7-10)21-16(25)9(2)28-12/h5-9,20H,19H2,1-4H3,(H,21,25)/t8-,9-/m1/s1.
What are the key properties of 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione has a molecular weight of 387.40 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[(2R)-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 25329116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).