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

C20H27ClN5O4+ — CID 59964753

IUPAC(S)-[(2-chloroacetyl)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)(Cc2c[nH]c(=O)n(C)c2=O)NC(=O)CCl)cc1
InChIInChI=1S/C20H26ClN5O4/c1-13(2)14-5-7-16(8-6-14)23-18(28)12-26(4,24-17(27)9-21)11-15-10-22-20(30)25(3)19(15)29/h5-8,10,13H,9,11-12H2,1-4H3,(H2-,22,23,24,27,28,29,30)/p+1/t26-/m0/s1
InChIKeyBXTHYHRVDGIUPG-SANMLTNESA-O
MW436.92 g/mol
LogP1.05
Rot. Bonds8

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

(S)-[(2-chloroacetyl)amino]-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium (PubChem CID 59964753) has the molecular formula C20H27ClN5O4+ and a molecular weight of 436.92 g/mol. Its IUPAC name is (S)-[(2-chloroacetyl)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)-[(2-chloroacetyl)amino]-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
PubChem CID59964753
Molecular FormulaC20H27ClN5O4+
Molecular Weight436.92 g/mol
Exact Mass436.17
IUPAC Name(S)-[(2-chloroacetyl)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)(Cc2c[nH]c(=O)n(C)c2=O)NC(=O)CCl)cc1
InChIInChI=1S/C20H26ClN5O4/c1-13(2)14-5-7-16(8-6-14)23-18(28)12-26(4,24-17(27)9-21)11-15-10-22-20(30)25(3)19(15)29/h5-8,10,13H,9,11-12H2,1-4H3,(H2-,22,23,24,27,28,29,30)/p+1/t26-/m0/s1
InChIKeyBXTHYHRVDGIUPG-SANMLTNESA-O
XLogP1.05
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-[(2-chloroacetyl)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)-[(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) is (S)-[(2-chloroacetyl)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)-[(2-chloroacetyl)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)-[(2-chloroacetyl)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)(Cc2c[nH]c(=O)n(C)c2=O)NC(=O)CCl)cc1.
What is the InChIKey of (S)-[(2-chloroacetyl)amino]-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium?
The InChIKey is BXTHYHRVDGIUPG-SANMLTNESA-O. The full InChI is InChI=1S/C20H26ClN5O4/c1-13(2)14-5-7-16(8-6-14)23-18(28)12-26(4,24-17(27)9-21)11-15-10-22-20(30)25(3)19(15)29/h5-8,10,13H,9,11-12H2,1-4H3,(H2-,22,23,24,27,28,29,30)/p+1/t26-/m0/s1.
What are the key properties of (S)-[(2-chloroacetyl)amino]-methyl-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium?
(S)-[(2-chloroacetyl)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 436.92 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2-chloroacetyl)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 59964753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).