5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine

C12H19ClN4O2 — CID 80797683

IUPAC5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(NCC2COCCO2)n1
InChIInChI=1S/C12H19ClN4O2/c1-2-3-14-12-16-7-10(13)11(17-12)15-6-9-8-18-4-5-19-9/h7,9H,2-6,8H2,1H3,(H2,14,15,16,17)
InChIKeyHKBAJDJEVCXDSC-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.78
Rot. Bonds6

About 5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine

5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80797683) has the molecular formula C12H19ClN4O2 and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80797683
Molecular FormulaC12H19ClN4O2
Molecular Weight286.76 g/mol
Exact Mass286.12
IUPAC Name5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(NCC2COCCO2)n1
InChIInChI=1S/C12H19ClN4O2/c1-2-3-14-12-16-7-10(13)11(17-12)15-6-9-8-18-4-5-19-9/h7,9H,2-6,8H2,1H3,(H2,14,15,16,17)
InChIKeyHKBAJDJEVCXDSC-UHFFFAOYSA-N
XLogP1.78
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80796894
4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80797541
3,5-dichloro-6-N-(1,4-dioxan-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine
CID 102756439
5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 167752055
5-chloro-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80777687
3,5-dichloro-N-(1,4-dioxan-2-ylmethyl)-6-hydrazinylpyridin-2-amine
CID 102761703
2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine
CID 79080521
5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369
5-chloro-4-N-cycloheptyl-2-N-propylpyrimidine-2,4-diamine
CID 80772251
5-chloro-4-N-[2-(4-methylcyclohexyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80822321
5-chloro-4-N-(2-methoxyethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80765635
5-chloro-4-(4,4-dimethylcyclohexyl)oxy-N-propylpyrimidin-2-amine
CID 114342894

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (CID 80797683) is 5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Cl)c(NCC2COCCO2)n1.
What is the InChIKey of 5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is HKBAJDJEVCXDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2/c1-2-3-14-12-16-7-10(13)11(17-12)15-6-9-8-18-4-5-19-9/h7,9H,2-6,8H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 286.76 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80797683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).