3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione

C19H23N5O2 — CID 137315645

IUPAC3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione
SMILESCCc1cc(=O)n2cc(-c3ccc(CNCCCN)cc3)c(=O)[nH]c2n1
InChIInChI=1S/C19H23N5O2/c1-2-15-10-17(25)24-12-16(18(26)23-19(24)22-15)14-6-4-13(5-7-14)11-21-9-3-8-20/h4-7,10,12,21H,2-3,8-9,11,20H2,1H3,(H,22,23,26)
InChIKeyRBMXVPLXKXNTOH-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.05
Rot. Bonds7

About 3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione

3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione (PubChem CID 137315645) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione
PubChem CID137315645
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione
SMILESCCc1cc(=O)n2cc(-c3ccc(CNCCCN)cc3)c(=O)[nH]c2n1
InChIInChI=1S/C19H23N5O2/c1-2-15-10-17(25)24-12-16(18(26)23-19(24)22-15)14-6-4-13(5-7-14)11-21-9-3-8-20/h4-7,10,12,21H,2-3,8-9,11,20H2,1H3,(H,22,23,26)
InChIKeyRBMXVPLXKXNTOH-UHFFFAOYSA-N
XLogP1.05
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid
CID 137006971
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 118700030
N'-[(2-propan-2-yl-1H-indol-6-yl)methyl]propane-1,3-diamine
CID 59646598
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717
5-[(2-aminoethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 115195337
N'-[(5-ethyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 79739974
5-[4-[(3-aminopropylamino)methyl]phenyl]-2-tert-butyl-1H-pyrimidin-6-one;1-[(3S)-1-(3-aminopropyl)piperidin-3-yl]-3-tert-butylurea
CID 160869033
5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-2-(1H-benzimidazol-2-ylamino)-1H-pyrimidin-6-one
CID 66581434
3-(butylaminomethyl)-6-(4-ethylphenyl)-1H-pyridin-2-one
CID 82520675
1-[5-[4-[(3-aminopropylamino)methyl]-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
CID 118591706
1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 53378658

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione (CID 137315645) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione is CCc1cc(=O)n2cc(-c3ccc(CNCCCN)cc3)c(=O)[nH]c2n1.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione?
The InChIKey is RBMXVPLXKXNTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-2-15-10-17(25)24-12-16(18(26)23-19(24)22-15)14-6-4-13(5-7-14)11-21-9-3-8-20/h4-7,10,12,21H,2-3,8-9,11,20H2,1H3,(H,22,23,26).
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione?
3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione has a molecular weight of 353.43 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopropylamino)methyl]phenyl]-8-ethyl-1H-pyrimido[1,2-a]pyrimidine-2,6-dione is sourced from PubChem (CID 137315645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).