(S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium

C18H26N5O3+ — CID 59964740

IUPAC(S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
SMILESCC(C)c1ccc(NC(=O)C[N@@+](C)(N)Cc2c[nH]c(=O)n(C)c2=O)cc1
InChIInChI=1S/C18H25N5O3/c1-12(2)13-5-7-15(8-6-13)21-16(24)11-23(4,19)10-14-9-20-18(26)22(3)17(14)25/h5-9,12H,10-11,19H2,1-4H3,(H-,20,21,24,25,26)/p+1/t23-/m0/s1
InChIKeyAEXWFBGOUFXAQI-QHCPKHFHSA-O
MW360.44 g/mol
LogP0.66
Rot. Bonds6

About (S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium

(S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium (PubChem CID 59964740) has the molecular formula C18H26N5O3+ and a molecular weight of 360.44 g/mol. Its IUPAC name is (S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium.

Molecular Properties

Compound Name(S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
PubChem CID59964740
Molecular FormulaC18H26N5O3+
Molecular Weight360.44 g/mol
Exact Mass360.20
IUPAC Name(S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
SMILESCC(C)c1ccc(NC(=O)C[N@@+](C)(N)Cc2c[nH]c(=O)n(C)c2=O)cc1
InChIInChI=1S/C18H25N5O3/c1-12(2)13-5-7-15(8-6-13)21-16(24)11-23(4,19)10-14-9-20-18(26)22(3)17(14)25/h5-9,12H,10-11,19H2,1-4H3,(H-,20,21,24,25,26)/p+1/t23-/m0/s1
InChIKeyAEXWFBGOUFXAQI-QHCPKHFHSA-O
XLogP0.66
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(S)-[(2-chloroacetyl)amino]-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 59964753
3-methyl-2,4-dioxo-N-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carboxamide
CID 121025257
3-(3,6-dimethyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 30865543
cyclopentyl-dimethyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 8875930
2-iodo-N-(4-propan-2-ylphenyl)acetamide
CID 60723215
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
2,4-dioxo-3-phenyl-N-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carboxamide
CID 3473471
2-(1-methylimidazol-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 110474647
2-(2,5-dimethylpyrazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 110858132
2-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39448754
3-amino-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 64683934
2-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 14879850

Frequently Asked Questions

What is the IUPAC name of (S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium?
The IUPAC name of (S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium (CID 59964740) is (S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium.
What is the SMILES notation for (S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium?
The canonical SMILES for (S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium is CC(C)c1ccc(NC(=O)C[N@@+](C)(N)Cc2c[nH]c(=O)n(C)c2=O)cc1.
What is the InChIKey of (S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium?
The InChIKey is AEXWFBGOUFXAQI-QHCPKHFHSA-O. The full InChI is InChI=1S/C18H25N5O3/c1-12(2)13-5-7-15(8-6-13)21-16(24)11-23(4,19)10-14-9-20-18(26)22(3)17(14)25/h5-9,12H,10-11,19H2,1-4H3,(H-,20,21,24,25,26)/p+1/t23-/m0/s1.
What are the key properties of (S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium?
(S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium has a molecular weight of 360.44 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-amino-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium is sourced from PubChem (CID 59964740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).