1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione

C26H34ClN5O3 — CID 174206811

IUPAC1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione
SMILESO=C(c1ccc(Cl)c(-n2ccc(=O)[nH]c2=O)c1)N1CCC2(CCC(CN3CCNCC3)CC2)CC1
InChIInChI=1S/C26H34ClN5O3/c27-21-2-1-20(17-22(21)32-12-5-23(33)29-25(32)35)24(34)31-13-8-26(9-14-31)6-3-19(4-7-26)18-30-15-10-28-11-16-30/h1-2,5,12,17,19,28H,3-4,6-11,13-16,18H2,(H,29,33,35)
InChIKeyQAHRWXNVPLFEQL-UHFFFAOYSA-N
MW500.04 g/mol
LogP2.50
Rot. Bonds4

About 1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione

1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione (PubChem CID 174206811) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is 1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione
PubChem CID174206811
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC Name1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione
SMILESO=C(c1ccc(Cl)c(-n2ccc(=O)[nH]c2=O)c1)N1CCC2(CCC(CN3CCNCC3)CC2)CC1
InChIInChI=1S/C26H34ClN5O3/c27-21-2-1-20(17-22(21)32-12-5-23(33)29-25(32)35)24(34)31-13-8-26(9-14-31)6-3-19(4-7-26)18-30-15-10-28-11-16-30/h1-2,5,12,17,19,28H,3-4,6-11,13-16,18H2,(H,29,33,35)
InChIKeyQAHRWXNVPLFEQL-UHFFFAOYSA-N
XLogP2.50
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-chloro-5-[2-oxo-2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]ethoxy]phenyl]pyrimidine-2,4-dione
CID 174206311
1-[2-methyl-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171484884
3-[4-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]piperidine-2,6-dione
CID 166066223
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
(3,4-difluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930485
1-[2-chloro-5-[4-(4-piperazin-1-ylbut-1-ynyl)piperidine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 171485379
(3,4-difluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930484
1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione
CID 174208579
(4-chloro-3-iodophenyl)-piperazin-1-ylmethanone
CID 119403690
1-[2-chloro-4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
CID 170953556
benzyl 4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carboxylate
CID 171485104
1-[5-[9-[2-[4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazin-1-yl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2-chlorophenyl]pyrimidine-2,4-dione
CID 174208207

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione (CID 174206811) is 1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione is O=C(c1ccc(Cl)c(-n2ccc(=O)[nH]c2=O)c1)N1CCC2(CCC(CN3CCNCC3)CC2)CC1.
What is the InChIKey of 1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione?
The InChIKey is QAHRWXNVPLFEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c27-21-2-1-20(17-22(21)32-12-5-23(33)29-25(32)35)24(34)31-13-8-26(9-14-31)6-3-19(4-7-26)18-30-15-10-28-11-16-30/h1-2,5,12,17,19,28H,3-4,6-11,13-16,18H2,(H,29,33,35).
What are the key properties of 1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione?
1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione has a molecular weight of 500.04 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[9-(piperazin-1-ylmethyl)-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 174206811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).