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

C12H19BrN4O2 — CID 80796894

IUPAC5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(NCC2COCCO2)n1
InChIInChI=1S/C12H19BrN4O2/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)
InChIKeyKFODWILKDPRLBQ-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.89
Rot. Bonds6

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

5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80796894) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80796894
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Br)c(NCC2COCCO2)n1
InChIInChI=1S/C12H19BrN4O2/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)
InChIKeyKFODWILKDPRLBQ-UHFFFAOYSA-N
XLogP1.89
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80797683
4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80797541
5-bromo-4-N-[(4-methylcyclohexyl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80828904
5-bromo-N-(1,4-dioxan-2-ylmethyl)pyrimidin-4-amine
CID 66340765
3-[[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 106137969
3-bromo-N-(1,4-dioxan-2-ylmethyl)-5-methylpyridin-2-amine
CID 105366774
5-bromo-4-N-(2-morpholin-4-ylethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80776953
5-bromo-4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 81046257
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
5-bromo-4-N-cyclobutyl-2-N-propylpyrimidine-2,4-diamine
CID 80826452
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80797035

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (CID 80796894) is 5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Br)c(NCC2COCCO2)n1.
What is the InChIKey of 5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is KFODWILKDPRLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/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-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 331.21 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80796894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).