N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine

C25H34Cl2N6 — CID 127047356

IUPACN-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine
SMILESCN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(CC4CCCN4)C3)CC2)n1
InChIInChI=1S/C25H34Cl2N6/c1-31(16-19-4-5-20(26)15-22(19)27)23-6-11-29-24(30-23)33-13-8-25(9-14-33)7-12-32(18-25)17-21-3-2-10-28-21/h4-6,11,15,21,28H,2-3,7-10,12-14,16-18H2,1H3
InChIKeyXTNGTZQKTPMVEY-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.46
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine

N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine (PubChem CID 127047356) has the molecular formula C25H34Cl2N6 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine
PubChem CID127047356
Molecular FormulaC25H34Cl2N6
Molecular Weight489.50 g/mol
Exact Mass488.22
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine
SMILESCN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(CC4CCCN4)C3)CC2)n1
InChIInChI=1S/C25H34Cl2N6/c1-31(16-19-4-5-20(26)15-22(19)27)23-6-11-29-24(30-23)33-13-8-25(9-14-33)7-12-32(18-25)17-21-3-2-10-28-21/h4-6,11,15,21,28H,2-3,7-10,12-14,16-18H2,1H3
InChIKeyXTNGTZQKTPMVEY-UHFFFAOYSA-N
XLogP4.46
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(2,4-dichlorophenyl)methyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 86277841
(3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 11503055
ST-1006
CID 45257132
4-(2,4-Dichlorophenyl)-1-(4-phenylpyrimidin-2-yl)pyrrolidin-3-amine
CID 11998979
N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide
CID 46225084
N-(2,6-Dichlorobenzyl)-N-methyl-1-(2-methylthiopyrimidin-4-yl)piperidin-4-amine
CID 118190335
Pyrimidine, 2,2'-(2,6-dichlorobenzylidenediimino)di-
CID 100182
(3R,4S)-4-(2,4-dichlorophenyl)-1-(pyrimidin-2-yl)pyrrolidin-3-amine
CID 23647097
(3R,4S)-4-(2,4-dichlorophenyl)-1-(4-phenylpyrimidin-2-yl)pyrrolidin-3-amine
CID 23647099
4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine
CID 11223594
(R)-(4-(4-(2,4-dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(pyrrolidin-2-yl)methanone
CID 44406338
9-(2,4-dichlorobenzyl)-N-(5-(diethylamino)pentan-2-yl)-9H-purin-2-amine
CID 44430306

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine (CID 127047356) is N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine is CN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(CC4CCCN4)C3)CC2)n1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine?
The InChIKey is XTNGTZQKTPMVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N6/c1-31(16-19-4-5-20(26)15-22(19)27)23-6-11-29-24(30-23)33-13-8-25(9-14-33)7-12-32(18-25)17-21-3-2-10-28-21/h4-6,11,15,21,28H,2-3,7-10,12-14,16-18H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine?
N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine has a molecular weight of 489.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine is sourced from PubChem (CID 127047356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).