N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine

C19H26ClN5 — CID 56892953

IUPACN-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine
SMILESCCN(CC)CCN(C)c1nc(-c2ccc(Cl)cc2)nc2c1CNC2
InChIInChI=1S/C19H26ClN5/c1-4-25(5-2)11-10-24(3)19-16-12-21-13-17(16)22-18(23-19)14-6-8-15(20)9-7-14/h6-9,21H,4-5,10-13H2,1-3H3
InChIKeyCWPPRSBTYJWPBW-UHFFFAOYSA-N
MW359.91 g/mol
LogP3.18
Rot. Bonds7

About N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine

N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine (PubChem CID 56892953) has the molecular formula C19H26ClN5 and a molecular weight of 359.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine
PubChem CID56892953
Molecular FormulaC19H26ClN5
Molecular Weight359.91 g/mol
Exact Mass359.19
IUPAC NameN-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine
SMILESCCN(CC)CCN(C)c1nc(-c2ccc(Cl)cc2)nc2c1CNC2
InChIInChI=1S/C19H26ClN5/c1-4-25(5-2)11-10-24(3)19-16-12-21-13-17(16)22-18(23-19)14-6-8-15(20)9-7-14/h6-9,21H,4-5,10-13H2,1-3H3
InChIKeyCWPPRSBTYJWPBW-UHFFFAOYSA-N
XLogP3.18
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.91
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine?
The IUPAC name of N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine (CID 56892953) is N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine?
The canonical SMILES for N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine is CCN(CC)CCN(C)c1nc(-c2ccc(Cl)cc2)nc2c1CNC2.
What is the InChIKey of N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine?
The InChIKey is CWPPRSBTYJWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5/c1-4-25(5-2)11-10-24(3)19-16-12-21-13-17(16)22-18(23-19)14-6-8-15(20)9-7-14/h6-9,21H,4-5,10-13H2,1-3H3.
What are the key properties of N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine?
N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine has a molecular weight of 359.91 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N',N'-diethyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 56892953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).