4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride

C12H20ClN5O — CID 118432305

IUPAC4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride
SMILESC#CCNc1cc(N(C)OC)nc(NCCC)n1.Cl
InChIInChI=1S/C12H19N5O.ClH/c1-5-7-13-10-9-11(17(3)18-4)16-12(15-10)14-8-6-2;/h1,9H,6-8H2,2-4H3,(H2,13,14,15,16);1H
InChIKeyBPXZXSIGSVBMKZ-UHFFFAOYSA-N
MW285.78 g/mol
LogP1.76
Rot. Bonds7

About 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride

4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride (PubChem CID 118432305) has the molecular formula C12H20ClN5O and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride
PubChem CID118432305
Molecular FormulaC12H20ClN5O
Molecular Weight285.78 g/mol
Exact Mass285.14
IUPAC Name4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride
SMILESC#CCNc1cc(N(C)OC)nc(NCCC)n1.Cl
InChIInChI=1S/C12H19N5O.ClH/c1-5-7-13-10-9-11(17(3)18-4)16-12(15-10)14-8-6-2;/h1,9H,6-8H2,2-4H3,(H2,13,14,15,16);1H
InChIKeyBPXZXSIGSVBMKZ-UHFFFAOYSA-N
XLogP1.76
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride with MolForge

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Related Compounds

4-N,4-N-dimethyl-2-N,6-N-dipropylpyrimidine-2,4,6-triamine
CID 57103016
6-chloro-4-N-propyl-2-N-prop-2-ynylpyrimidine-2,4-diamine
CID 90175589
(E)-but-2-enedioic acid;2-N-methoxy-2-N-methyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 74767750
2-N,2-N-dimethyl-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90159200
2-N-methoxy-6-N-propyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 118432263
2-N-methyl-6-N-propyl-2-N-prop-2-ynoxy-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90175611
2-N-methoxy-2-N,6-N-dimethyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine
CID 90175598
4-N,4-N-dimethyl-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80765397
4-N-(2-methoxyethyl)-4-N-methyl-6-N,2-dipropylpyrimidine-4,6-diamine
CID 80954731
4-N-(2-methoxypropyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 112754759
2-cyclopropyl-4-N,4-N-dimethyl-6-N-propylpyrimidine-4,6-diamine
CID 80955746
4-N-cyclohexyl-2-N-methoxy-2-N-methyl-6-N-prop-2-ynyl-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 118432233

Frequently Asked Questions

What is the IUPAC name of 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride?
The IUPAC name of 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride (CID 118432305) is 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride is C#CCNc1cc(N(C)OC)nc(NCCC)n1.Cl.
What is the InChIKey of 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride?
The InChIKey is BPXZXSIGSVBMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O.ClH/c1-5-7-13-10-9-11(17(3)18-4)16-12(15-10)14-8-6-2;/h1,9H,6-8H2,2-4H3,(H2,13,14,15,16);1H.
What are the key properties of 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride?
4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride has a molecular weight of 285.78 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methoxy-4-N-methyl-2-N-propyl-6-N-prop-2-ynylpyrimidine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 118432305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).