methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate

C12H19N3O2 — CID 66284742

IUPACmethyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate
SMILESCCCNc1cc(C(C)C)nc(C(=O)OC)n1
InChIInChI=1S/C12H19N3O2/c1-5-6-13-10-7-9(8(2)3)14-11(15-10)12(16)17-4/h7-8H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyDMSKMEQMIFZOOK-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.21
Rot. Bonds5

About methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate

methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate (PubChem CID 66284742) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate
PubChem CID66284742
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Namemethyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate
SMILESCCCNc1cc(C(C)C)nc(C(=O)OC)n1
InChIInChI=1S/C12H19N3O2/c1-5-6-13-10-7-9(8(2)3)14-11(15-10)12(16)17-4/h7-8H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyDMSKMEQMIFZOOK-UHFFFAOYSA-N
XLogP2.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate (CID 66284742) is methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate is CCCNc1cc(C(C)C)nc(C(=O)OC)n1.
What is the InChIKey of methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate?
The InChIKey is DMSKMEQMIFZOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-5-6-13-10-7-9(8(2)3)14-11(15-10)12(16)17-4/h7-8H,5-6H2,1-4H3,(H,13,14,15).
What are the key properties of methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate?
methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propan-2-yl-6-(propylamino)pyrimidine-2-carboxylate is sourced from PubChem (CID 66284742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).