N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C13H18N4O2S — CID 110874987

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCN(c1ncnc2c1ccn2C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N4O2S/c1-3-17(10-5-7-20(18,19)8-10)13-11-4-6-16(2)12(11)14-9-15-13/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyCDAIPKQDBNDKFU-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.98
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 110874987) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID110874987
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCN(c1ncnc2c1ccn2C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N4O2S/c1-3-17(10-5-7-20(18,19)8-10)13-11-4-6-16(2)12(11)14-9-15-13/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyCDAIPKQDBNDKFU-UHFFFAOYSA-N
XLogP0.98
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874973
N-(1,1-dioxothiolan-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110874971
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112856051
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112869021
4-N-cycloheptyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897653
N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 54914556
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806
6-N-(2,6-diethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862796
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N,N-dipropylpyrimidine-4-carboxamide
CID 109352646
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112862813
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112897660
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862817

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 110874987) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is CCN(c1ncnc2c1ccn2C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CDAIPKQDBNDKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-17(10-5-7-20(18,19)8-10)13-11-4-6-16(2)12(11)14-9-15-13/h4,6,9-10H,3,5,7-8H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 294.38 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110874987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).