(3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid

C10H12ClIN4O3 — CID 146226180

IUPAC(3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)CCN1c1nc(I)[nH]c(=O)c1Cl
InChIInChI=1S/C10H12ClIN4O3/c1-5-4-15(10(18)19)2-3-16(5)7-6(11)8(17)14-9(12)13-7/h5H,2-4H2,1H3,(H,18,19)(H,13,14,17)/t5-/m1/s1
InChIKeyQQLMAKJCZGEZGA-RXMQYKEDSA-N
MW398.59 g/mol
LogP1.22
Rot. Bonds1

About (3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid

(3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 146226180) has the molecular formula C10H12ClIN4O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid
PubChem CID146226180
Molecular FormulaC10H12ClIN4O3
Molecular Weight398.59 g/mol
Exact Mass397.96
IUPAC Name(3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)CCN1c1nc(I)[nH]c(=O)c1Cl
InChIInChI=1S/C10H12ClIN4O3/c1-5-4-15(10(18)19)2-3-16(5)7-6(11)8(17)14-9(12)13-7/h5H,2-4H2,1H3,(H,18,19)(H,13,14,17)/t5-/m1/s1
InChIKeyQQLMAKJCZGEZGA-RXMQYKEDSA-N
XLogP1.22
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid (CID 146226180) is (3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)CCN1c1nc(I)[nH]c(=O)c1Cl.
What is the InChIKey of (3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is QQLMAKJCZGEZGA-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H12ClIN4O3/c1-5-4-15(10(18)19)2-3-16(5)7-6(11)8(17)14-9(12)13-7/h5H,2-4H2,1H3,(H,18,19)(H,13,14,17)/t5-/m1/s1.
What are the key properties of (3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid?
(3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 398.59 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-chloro-2-iodo-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146226180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).