6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione

C23H29ClN6O4 — CID 155808913

IUPAC6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione
SMILESCCCCn1c(=O)[nH]c(N)c(C(c2ccc(Cl)cc2)c2c(N)[nH]c(=O)n(CCCC)c2=O)c1=O
InChIInChI=1S/C23H29ClN6O4/c1-3-5-11-29-20(31)16(18(25)27-22(29)33)15(13-7-9-14(24)10-8-13)17-19(26)28-23(34)30(21(17)32)12-6-4-2/h7-10,15H,3-6,11-12,25-26H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyRRWSCYCTKTUJHZ-UHFFFAOYSA-N
MW488.98 g/mol
LogP1.98
Rot. Bonds9

About 6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione

6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione (PubChem CID 155808913) has the molecular formula C23H29ClN6O4 and a molecular weight of 488.98 g/mol. Its IUPAC name is 6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione
PubChem CID155808913
Molecular FormulaC23H29ClN6O4
Molecular Weight488.98 g/mol
Exact Mass488.19
IUPAC Name6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione
SMILESCCCCn1c(=O)[nH]c(N)c(C(c2ccc(Cl)cc2)c2c(N)[nH]c(=O)n(CCCC)c2=O)c1=O
InChIInChI=1S/C23H29ClN6O4/c1-3-5-11-29-20(31)16(18(25)27-22(29)33)15(13-7-9-14(24)10-8-13)17-19(26)28-23(34)30(21(17)32)12-6-4-2/h7-10,15H,3-6,11-12,25-26H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyRRWSCYCTKTUJHZ-UHFFFAOYSA-N
XLogP1.98
TPSA161.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione (CID 155808913) is 6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione is CCCCn1c(=O)[nH]c(N)c(C(c2ccc(Cl)cc2)c2c(N)[nH]c(=O)n(CCCC)c2=O)c1=O.
What is the InChIKey of 6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione?
The InChIKey is RRWSCYCTKTUJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O4/c1-3-5-11-29-20(31)16(18(25)27-22(29)33)15(13-7-9-14(24)10-8-13)17-19(26)28-23(34)30(21(17)32)12-6-4-2/h7-10,15H,3-6,11-12,25-26H2,1-2H3,(H,27,33)(H,28,34).
What are the key properties of 6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione?
6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione has a molecular weight of 488.98 g/mol, XLogP of 1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(6-amino-3-butyl-2,4-dioxo-1H-pyrimidin-5-yl)-(4-chlorophenyl)methyl]-3-butyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 155808913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).