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

C12H20N4O2 — CID 80797541

IUPAC4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1nccc(NCC2COCCO2)n1
InChIInChI=1S/C12H20N4O2/c1-2-4-13-12-14-5-3-11(16-12)15-8-10-9-17-6-7-18-10/h3,5,10H,2,4,6-9H2,1H3,(H2,13,14,15,16)
InChIKeyYDQYUPJJYYJMOA-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.13
Rot. Bonds6

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

4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80797541) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80797541
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1nccc(NCC2COCCO2)n1
InChIInChI=1S/C12H20N4O2/c1-2-4-13-12-14-5-3-11(16-12)15-8-10-9-17-6-7-18-10/h3,5,10H,2,4,6-9H2,1H3,(H2,13,14,15,16)
InChIKeyYDQYUPJJYYJMOA-UHFFFAOYSA-N
XLogP1.13
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.13
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
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-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80797035
2-N-(2-methoxyethyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885846
N-(1,4-dioxan-2-ylmethyl)-4-(propylamino)pyridine-2-carboxamide
CID 62180963
N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide
CID 62147420
4-[[[2-(propylamino)pyrimidin-4-yl]amino]methyl]oxan-4-ol
CID 81132040
4-N-cyclopropyl-2-N-propylpyrimidine-2,4-diamine
CID 80765650
6-N-(1,4-dioxan-2-ylmethyl)pyridine-2,6-diamine
CID 80647845
4-N-ethyl-2-N-[[(2R)-morpholin-2-yl]methyl]pyrimidine-2,4-diamine
CID 95131628
4-N-ethyl-2-N-(morpholin-2-ylmethyl)pyrimidine-2,4-diamine
CID 50969566
3-chloro-N-(1,4-dioxan-2-ylmethyl)-6-(propylamino)pyridine-2-carboxamide
CID 62179373

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (CID 80797541) is 4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1nccc(NCC2COCCO2)n1.
What is the InChIKey of 4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is YDQYUPJJYYJMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-2-4-13-12-14-5-3-11(16-12)15-8-10-9-17-6-7-18-10/h3,5,10H,2,4,6-9H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 252.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80797541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).