6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione

C14H15ClN4O3 — CID 67306994

IUPAC6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N(CCO)N=Cc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C14H15ClN4O3/c1-18-13(21)8-12(17-14(18)22)19(6-7-20)16-9-10-2-4-11(15)5-3-10/h2-5,8-9,20H,6-7H2,1H3,(H,17,22)
InChIKeyNJTUOHJFUGPXCJ-UHFFFAOYSA-N
MW322.75 g/mol
LogP0.56
Rot. Bonds5

About 6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione

6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 67306994) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID67306994
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N(CCO)N=Cc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C14H15ClN4O3/c1-18-13(21)8-12(17-14(18)22)19(6-7-20)16-9-10-2-4-11(15)5-3-10/h2-5,8-9,20H,6-7H2,1H3,(H,17,22)
InChIKeyNJTUOHJFUGPXCJ-UHFFFAOYSA-N
XLogP0.56
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione (CID 67306994) is 6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(N(CCO)N=Cc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is NJTUOHJFUGPXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-18-13(21)8-12(17-14(18)22)19(6-7-20)16-9-10-2-4-11(15)5-3-10/h2-5,8-9,20H,6-7H2,1H3,(H,17,22).
What are the key properties of 6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione?
6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 322.75 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-chlorophenyl)methylideneamino]-(2-hydroxyethyl)amino]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67306994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).