4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine

C16H18N4O3 — CID 125160881

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc3c(c2)OCO3)cc([C@H]2CCOC2)n1
InChIInChI=1S/C16H18N4O3/c17-16-19-12(11-3-4-21-8-11)6-15(20-16)18-7-10-1-2-13-14(5-10)23-9-22-13/h1-2,5-6,11H,3-4,7-9H2,(H3,17,18,19,20)/t11-/m0/s1
InChIKeyITWUKOXUCZVZKC-NSHDSACASA-N
MW314.35 g/mol
LogP1.90
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine (PubChem CID 125160881) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
PubChem CID125160881
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc3c(c2)OCO3)cc([C@H]2CCOC2)n1
InChIInChI=1S/C16H18N4O3/c17-16-19-12(11-3-4-21-8-11)6-15(20-16)18-7-10-1-2-13-14(5-10)23-9-22-13/h1-2,5-6,11H,3-4,7-9H2,(H3,17,18,19,20)/t11-/m0/s1
InChIKeyITWUKOXUCZVZKC-NSHDSACASA-N
XLogP1.90
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126434940
4-N-[(4-methoxyphenyl)methyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126439514
4-N-[(4-methoxyphenyl)methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126439515
4-[[[2-amino-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 126449866
4-N-[(2,5-dimethylphenyl)methyl]-6-(oxolan-3-yl)pyrimidine-2,4-diamine
CID 119061126
4-N-[(5-methylfuran-2-yl)methyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126428680
4-N-[(5,6-dimethyl-3-pyridinyl)methyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 125178207
4-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126447837
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine
CID 176893657
6-[(3R)-oxolan-3-yl]-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 126430229
4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine
CID 176893682
4-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126452686

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine (CID 125160881) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine is Nc1nc(NCc2ccc3c(c2)OCO3)cc([C@H]2CCOC2)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is ITWUKOXUCZVZKC-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O3/c17-16-19-12(11-3-4-21-8-11)6-15(20-16)18-7-10-1-2-13-14(5-10)23-9-22-13/h1-2,5-6,11H,3-4,7-9H2,(H3,17,18,19,20)/t11-/m0/s1.
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 314.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 125160881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).