1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride

C19H26Cl2N4O2 — CID 139788306

IUPAC1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride
SMILESCc1ncc(CC2(C(=O)O)C=CC=CC2CC2=CCNCC2)c(N)n1.Cl.Cl
InChIInChI=1S/C19H24N4O2.2ClH/c1-13-22-12-15(17(20)23-13)11-19(18(24)25)7-3-2-4-16(19)10-14-5-8-21-9-6-14;;/h2-5,7,12,16,21H,6,8-11H2,1H3,(H,24,25)(H2,20,22,23);2*1H
InChIKeyLIRFUTCCEQGOEA-UHFFFAOYSA-N
MW413.35 g/mol
LogP2.88
Rot. Bonds5

About 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride

1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride (PubChem CID 139788306) has the molecular formula C19H26Cl2N4O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride
PubChem CID139788306
Molecular FormulaC19H26Cl2N4O2
Molecular Weight413.35 g/mol
Exact Mass412.14
IUPAC Name1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride
SMILESCc1ncc(CC2(C(=O)O)C=CC=CC2CC2=CCNCC2)c(N)n1.Cl.Cl
InChIInChI=1S/C19H24N4O2.2ClH/c1-13-22-12-15(17(20)23-13)11-19(18(24)25)7-3-2-4-16(19)10-14-5-8-21-9-6-14;;/h2-5,7,12,16,21H,6,8-11H2,1H3,(H,24,25)(H2,20,22,23);2*1H
InChIKeyLIRFUTCCEQGOEA-UHFFFAOYSA-N
XLogP2.88
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,5-Difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid
CID 91169567
(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142564
(Z)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142572
3-(2-Methyl-pyrimidin-5-yl)-10-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-decanoic acid
CID 9947046
(3R)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969732
(3S)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969733
3-(2-Methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 10110005
(3S)-9-[6-amino-2-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10134766
9-[6-Amino-2-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10156989
(3R)-9-[6-amino-2-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10293544
3-(2-methylpyrimidin-5-yl)-10-oxo-10-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)decanoic acid
CID 20622444
9-[2-Amino-6-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 20622463

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride?
The IUPAC name of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride (CID 139788306) is 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride?
The canonical SMILES for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride is Cc1ncc(CC2(C(=O)O)C=CC=CC2CC2=CCNCC2)c(N)n1.Cl.Cl.
What is the InChIKey of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride?
The InChIKey is LIRFUTCCEQGOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.2ClH/c1-13-22-12-15(17(20)23-13)11-19(18(24)25)7-3-2-4-16(19)10-14-5-8-21-9-6-14;;/h2-5,7,12,16,21H,6,8-11H2,1H3,(H,24,25)(H2,20,22,23);2*1H.
What are the key properties of 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride?
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride has a molecular weight of 413.35 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 139788306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).