1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride

C19H29Cl3N6 — CID 121332110

IUPAC1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
SMILESCCCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(Cl)c(N)c2)n1.Cl.Cl
InChIInChI=1S/C19H27ClN6.2ClH/c1-3-4-5-13-11-18(26-9-8-15(12-26)22-2)25-19(23-13)24-14-6-7-16(20)17(21)10-14;;/h6-7,10-11,15,22H,3-5,8-9,12,21H2,1-2H3,(H,23,24,25);2*1H/t15-;;/m0../s1
InChIKeyXAIVYNXXOFNPIR-CKUXDGONSA-N
MW447.84 g/mol
LogP4.44
Rot. Bonds7

About 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride

1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride (PubChem CID 121332110) has the molecular formula C19H29Cl3N6 and a molecular weight of 447.84 g/mol. Its IUPAC name is 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
PubChem CID121332110
Molecular FormulaC19H29Cl3N6
Molecular Weight447.84 g/mol
Exact Mass446.15
IUPAC Name1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
SMILESCCCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(Cl)c(N)c2)n1.Cl.Cl
InChIInChI=1S/C19H27ClN6.2ClH/c1-3-4-5-13-11-18(26-9-8-15(12-26)22-2)25-19(23-13)24-14-6-7-16(20)17(21)10-14;;/h6-7,10-11,15,22H,3-5,8-9,12,21H2,1-2H3,(H,23,24,25);2*1H/t15-;;/m0../s1
InChIKeyXAIVYNXXOFNPIR-CKUXDGONSA-N
XLogP4.44
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride?
The IUPAC name of 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride (CID 121332110) is 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride.
What is the SMILES notation for 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride?
The canonical SMILES for 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride is CCCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(Cl)c(N)c2)n1.Cl.Cl.
What is the InChIKey of 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride?
The InChIKey is XAIVYNXXOFNPIR-CKUXDGONSA-N. The full InChI is InChI=1S/C19H27ClN6.2ClH/c1-3-4-5-13-11-18(26-9-8-15(12-26)22-2)25-19(23-13)24-14-6-7-16(20)17(21)10-14;;/h6-7,10-11,15,22H,3-5,8-9,12,21H2,1-2H3,(H,23,24,25);2*1H/t15-;;/m0../s1.
What are the key properties of 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride?
1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride has a molecular weight of 447.84 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride is sourced from PubChem (CID 121332110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).