2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine

C13H20N4O3S — CID 129333489

IUPAC2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
SMILESO=S1(=O)CC[C@@H](Nc2nccc(N[C@@H]3CCCOC3)n2)C1
InChIInChI=1S/C13H20N4O3S/c18-21(19)7-4-11(9-21)16-13-14-5-3-12(17-13)15-10-2-1-6-20-8-10/h3,5,10-11H,1-2,4,6-9H2,(H2,14,15,16,17)/t10-,11-/m1/s1
InChIKeyFTVDMRVTZIQTEH-GHMZBOCLSA-N
MW312.40 g/mol
LogP0.67
Rot. Bonds4

About 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine

2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine (PubChem CID 129333489) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
PubChem CID129333489
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
SMILESO=S1(=O)CC[C@@H](Nc2nccc(N[C@@H]3CCCOC3)n2)C1
InChIInChI=1S/C13H20N4O3S/c18-21(19)7-4-11(9-21)16-13-14-5-3-12(17-13)15-10-2-1-6-20-8-10/h3,5,10-11H,1-2,4,6-9H2,(H2,14,15,16,17)/t10-,11-/m1/s1
InChIKeyFTVDMRVTZIQTEH-GHMZBOCLSA-N
XLogP0.67
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
4-N-(1,1-dioxothiolan-3-yl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886873
4-N-(1,1-dioxothian-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80839228
2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid
CID 122047247
2-N-(furan-3-ylmethyl)-4-N-(oxan-3-yl)pyrimidine-2,4-diamine
CID 128993039
4-bromo-N-(oxan-3-yl)pyrimidin-2-amine
CID 115048116
4-N-(1,1-dioxothiolan-3-yl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893300
2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884026
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112895914
[2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol
CID 128996848
2-N,4-N-dicyclopentylpyrimidine-2,4-diamine
CID 112884114

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine (CID 129333489) is 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine is O=S1(=O)CC[C@@H](Nc2nccc(N[C@@H]3CCCOC3)n2)C1.
What is the InChIKey of 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is FTVDMRVTZIQTEH-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20N4O3S/c18-21(19)7-4-11(9-21)16-13-14-5-3-12(17-13)15-10-2-1-6-20-8-10/h3,5,10-11H,1-2,4,6-9H2,(H2,14,15,16,17)/t10-,11-/m1/s1.
What are the key properties of 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine?
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 312.40 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 129333489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).